Jump to main content Jump to site nav

Visit the new version of ChemSpider

Try beta.chemspider

(2E)-3-{4-[(1E)-3-(3-Fluorophenyl)-3-oxo-1-propen-1-yl]-1-methyl-1H-pyrrol-2-yl}-N-hydroxyacrylamide

Molecular FormulaC₁₇H₁₅FN₂O₃
Average mass314.311 Da
Monoisotopic mass314.106659 Da
ChemSpider ID9556363

- Double-bond stereo

More details:

Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2E)-3-{4-[(1E)-3-(3-Fluorophenyl)-3-oxo-1-propen-1-yl]-1-methyl-1H-pyrrol-2-yl}-N-hydroxyacrylamide [ACD/IUPAC Name]

(2E)-3-{4-[(1E)-3-(3-Fluorophényl)-3-oxo-1-propén-1-yl]-1-méthyl-1H-pyrrol-2-yl}-N-hydroxyacrylamide [French] [ACD/IUPAC Name]

(2E)-3-{4-[(1E)-3-(3-fluorophenyl)-3-oxoprop-1-en-1-yl]-1-methyl-1H-pyrrol-2-yl}-N-hydroxyprop-2-enamide

(2E)-3-{4-[(1E)-3-(3-Fluorphenyl)-3-oxo-1-propen-1-yl]-1-methyl-1H-pyrrol-2-yl}-N-hydroxyacrylamid [German] [ACD/IUPAC Name]

2-Propenamide, 3-[4-[(1E)-3-(3-fluorophenyl)-3-oxo-1-propen-1-yl]-1-methyl-1H-pyrrol-2-yl]-N-hydroxy-, (2E)- [ACD/Index Name]

(2E)?-3-?[4-?[(1E)?-?3-?(3-?fluorophenyl)?-?3-?oxo-?1-?propen-?1-?yl]?-?1-?methyl-?1H-?pyrrol-?2-?yl]?-?N-?hydroxy-?2-?Propenamide

(2E)-3-{4-[(1E)-3-(3-FLUOROPHENYL)-3-OXOPROP-1-EN-1-YL]-1-METHYLPYRROL-2-YL}-N-HYDROXYPROP-2-ENAMIDE

(E)-3-(4-((E)-3-(3-fluorophenyl)-3-oxoprop-1-en-1-yl)-1-methyl-1H-pyrrol-2-yl)-N-hydroxyacrylamide

(E)-3-(4-((E)-3-(3-fluorophenyl)-3-oxoprop-1-enyl)-1-methyl-1H-pyrrol-2-yl)-N-hydroxyacrylamide

(E)-3-[4-[(E)-3-(3-fluorophenyl)-3-oxoprop-1-enyl]-1-methylpyrrol-2-yl]-N-hydroxyprop-2-enamide

More...

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

References
- Fema No:
  
  -1568 Hello Bio HB1390

Experimental Physico-chemical Properties

Bio Activity:

Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB1390

Cell Cycle/DNA Damage MedChem Express HY-15140

Cell Cycle/DNA Damage; MedChem Express HY-15140

Deacetylases Tocris Bioscience 4077

Enzymes Tocris Bioscience 4077

Enzymes/Deacetylase/Histone deacetylase (HDAC) Hello Bio HB1390

HDAC MedChem Express HY-15140

HDAC-IN-1 is a chemical analog of MC 1568, which is a potent and selective class IIa HDACs inhibitor. MedChem Express http://www.medchemexpress.com/Bay-K-8644-_R_-__addition__-.html, HY-15140

Histone Deacetylases Tocris Bioscience 4077

Selective class IIa HDAC inhibitor Hello Bio HB1390

Selective class IIa histone deacetylase (HDAC) inhibitor. Inhibits HDAC4 and HDAC5 in the heart and skeletal muscle and suppresses myogenesis. Also inhibits IL-8 expression and promotes neurite growth. Shows neuroprotective, anti-proliferative and anti-cancer actions. Blood-brain barrier permeable. Hello Bio HB1390

Selective HDAC class II (IIa) inhibitor Tocris Bioscience 4077

Selective inhibitor of class IIa histone deacetylases (HDACs). Exhibits tissue-selective inhibition between members of class II deacetylases in vivo; inhibits HDAC4 and HDAC5 in skeletal muscle and th e heart without affecting HDAC3 activity. Arrests myogenesis through the stabilization of myocyte enhancer factor 2D (MEF2D)-HDAC3/4 complex. Displays no inhibition of class I HDAC activity or express ion. Tocris Bioscience 4077

Selective inhibitor of class IIa histone deacetylases (HDACs). Exhibits tissue-selective inhibition between members of class II deacetylases in vivo; inhibits HDAC4 and HDAC5 in skeletal muscle and the heart without affecting HDAC3 activity. Arrests myogenesis through the stabilization of myocyte enhancer factor 2D (MEF2D)-HDAC3/4 complex. Displays no inhibition of class I HDAC activity or expression. Tocris Bioscience 4077

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:	1.2±0.1 g/cm³
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:	1.572
Molar Refractivity:	85.0±0.5 cm³
#H bond acceptors:	5
#H bond donors:	2
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	0

ACD/LogP:	2.91
ACD/LogD (pH 5.5):	1.95
ACD/BCF (pH 5.5):	17.78
ACD/KOC (pH 5.5):	273.11
ACD/LogD (pH 7.4):	1.93
ACD/BCF (pH 7.4):	17.26
ACD/KOC (pH 7.4):	265.04
Polar Surface Area:	71 Å²
Polarizability:	33.7±0.5 10^-24cm³
Surface Tension:	43.6±7.0 dyne/cm
Molar Volume:	258.6±7.0 cm³

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.24E-013  (Modified Grain method)
    Subcooled liquid VP: 5.27E-011 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  199.9
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5010.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.54E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.772E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -16.409  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2053
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0751  (months      )
   Biowin4 (Primary Survey Model) :   3.3855  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0134
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5021
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.03E-009 Pa (5.27E-011 mm Hg)
  Log Koa (Koawin est  ): 18.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  427 
       Octanol/air (Koa) model:  6.3E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.3738 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 148.6938 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.895 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.863 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.56E+004
      Log Koc:  4.408 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.003 (BCF = 0.9924)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  9.54E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.088E+015  hours   (4.534E+013 days)
    Half-Life from Model Lake : 1.187E+016  hours   (4.946E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.68e-007       1.58         1000       
   Water     23.2            1.44e+003    1000       
   Soil      76.8            2.88e+003    1000       
   Sediment  0.0915          1.3e+004     0          
     Persistence Time: 1.9e+003 hr

Click to predict properties on the Chemicalize site

Search ChemSpider:

Search Google:

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

Links & Reference

(2E)-3-{4-[(1E)-3-(3-Fluorophenyl)-3-oxo-1-propen-1-yl]-1-methyl-1H-pyrrol-2-yl}-N-hydroxyacrylamide

More details:

Fema No:

Experimental Solubility:

Bio Activity:

Search ChemSpider:

Search Google: