ChemSpider 2D Image | 2-(3-Chlorophenoxy)-3-fluoro-4-{(1S)-3-methyl-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-1-piperidinyl]butyl}benzoic acid | C28H31ClFN3O5

2-(3-Chlorophenoxy)-3-fluoro-4-{(1S)-3-methyl-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-1-piperidinyl]butyl}benzoic acid

  • Molecular FormulaC28H31ClFN3O5
  • Average mass544.014 Da
  • Monoisotopic mass543.193604 Da
  • ChemSpider ID34247301

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2-(3-Chlorophenoxy)-3-fluoro-4-{(1S)-3-methyl-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-1-piperidinyl]butyl}benzoic acid [ACD/IUPAC Name]
2-(3-Chlorophenoxy)-3-Fluoro-4-{(1s)-3-Methyl-1-[(3s)-3-(5-Methyl-2,4-Dioxo-3,4-Dihydropyrimidin-1(2h)-Yl)piperidin-1-Yl]butyl}benzoic Acid
2-(3-Chlorphenoxy)-3-fluor-4-{(1S)-3-methyl-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-1-piperidinyl]butyl}benzoesäure [German] [ACD/IUPAC Name]
Acide 2-(3-chlorophénoxy)-3-fluoro-4-{(1S)-3-méthyl-1-[(3S)-3-(5-méthyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-1-pipéridinyl]butyl}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-(3-chlorophenoxy)-4-[(1S)-1-[(3S)-3-(3,4-dihydro-5-methyl-2,4-dioxo-1(2H)-pyrimidinyl)-1-piperidinyl]-3-methylbutyl]-3-fluoro- [ACD/Index Name]
32E

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.595
Molar Refractivity: 140.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 5.09
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 1.97
ACD/KOC (pH 5.5): 11.03
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 1.37
ACD/KOC (pH 7.4): 7.65
Polar Surface Area: 99 Å2
Polarizability: 55.7±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 413.7±3.0 cm3

Click to predict properties on the Chemicalize site


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