ChemSpider 2D Image | (2S)-(4-Chlorophenyl)[(3S)-3-(4-chlorophenyl)-7-ethyl-2,5-dioxo-1,2,3,5-tetrahydro-4H-1,4-benzodiazepin-4-yl]acetic acid | C25H20Cl2N2O4

(2S)-(4-Chlorophenyl)[(3S)-3-(4-chlorophenyl)-7-ethyl-2,5-dioxo-1,2,3,5-tetrahydro-4H-1,4-benzodiazepin-4-yl]acetic acid

  • Molecular FormulaC25H20Cl2N2O4
  • Average mass483.343 Da
  • Monoisotopic mass482.080017 Da
  • ChemSpider ID23246659
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2S)-(4-Chlorophenyl)[(3S)-3-(4-chlorophenyl)-7-ethyl-2,5-dioxo-1,2,3,5-tetrahydro-4H-1,4-benzodiazepin-4-yl]acetic acid [ACD/IUPAC Name]
(2S)-(4-chlorophenyl)[(3S)-3-(4-chlorophenyl)-7-ethyl-2,5-dioxo-1,2,3,5-tetrahydro-4H-1,4-benzodiazepin-4-yl]ethanoic acid
(2S)-(4-Chlorphenyl)[(3S)-3-(4-chlorphenyl)-7-ethyl-2,5-dioxo-1,2,3,5-tetrahydro-4H-1,4-benzodiazepin-4-yl]essigsäure [German] [ACD/IUPAC Name]
4H-1,4-Benzodiazepine-4-acetic acid, α,3-bis(4-chlorophenyl)-7-ethyl-1,2,3,5-tetrahydro-2,5-dioxo-, (αS,3S)- [ACD/Index Name]
Acide (2S)-(4-chlorophényl)[(3S)-3-(4-chlorophényl)-7-éthyl-2,5-dioxo-1,2,3,5-tétrahydro-4H-1,4-benzodiazépin-4-yl]acétique [French] [ACD/IUPAC Name]
(4-Chloro-phenyl)-[(S)-3-((S)-4-chloro-phenyl)-7-ethyl-2,5-dioxo-1,2,3,5-tetrahydro-benzo[e][1,4]diazepin-4-yl]-acetic acid

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 733.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.4±3.0 kJ/mol
Flash Point: 397.4±32.9 °C
Index of Refraction: 1.643
Molar Refractivity: 124.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.43
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 11.71
ACD/KOC (pH 5.5): 37.48
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.96
Polar Surface Area: 87 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 58.8±3.0 dyne/cm
Molar Volume: 345.2±3.0 cm3

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