ChemSpider 2D Image | Methyl (4R)-1-(5-chloro-2-{(1E)-3-[(2R)-4-(4-fluorobenzyl)-2-methyl-1-piperazinyl]-3-oxo-1-propen-1-yl}benzoyl)-4-hydroxy-L-prolinate | C28H31ClFN3O5

Methyl (4R)-1-(5-chloro-2-{(1E)-3-[(2R)-4-(4-fluorobenzyl)-2-methyl-1-piperazinyl]-3-oxo-1-propen-1-yl}benzoyl)-4-hydroxy-L-prolinate

  • Molecular FormulaC28H31ClFN3O5
  • Average mass544.014 Da
  • Monoisotopic mass543.193604 Da
  • ChemSpider ID8500558

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(4R)-1-(5-Chloro-2-{(1E)-3-[(2R)-4-(4-fluorobenzyl)-2-méthyl-1-pipérazinyl]-3-oxo-1-propén-1-yl}benzoyl)-4-hydroxy-L-prolinate de méthyle [French] [ACD/IUPAC Name]
L-Proline, 1-[5-chloro-2-[(1E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methyl-1-piperazinyl]-3-oxo-1-propen-1-yl]benzoyl]-4-hydroxy-, methyl ester, (4R)- [ACD/Index Name]
Methyl (4R)-1-(5-chloro-2-{(1E)-3-[(2R)-4-(4-fluorobenzyl)-2-methyl-1-piperazinyl]-3-oxo-1-propen-1-yl}benzoyl)-4-hydroxy-L-prolinate [ACD/IUPAC Name]
Methyl-(4R)-1-(5-chlor-2-{(1E)-3-[(2R)-4-(4-fluorbenzyl)-2-methyl-1-piperazinyl]-3-oxo-1-propen-1-yl}benzoyl)-4-hydroxy-L-prolinat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 736.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.7±3.0 kJ/mol
Flash Point: 399.1±32.9 °C
Index of Refraction: 1.620
Molar Refractivity: 142.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 1.35
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 22.83
ACD/KOC (pH 5.5): 271.34
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.34
ACD/KOC (pH 7.4): 515.08
Polar Surface Area: 90 Å2
Polarizability: 56.4±0.5 10-24cm3
Surface Tension: 57.5±3.0 dyne/cm
Molar Volume: 405.1±3.0 cm3

Click to predict properties on the Chemicalize site


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