ChemSpider 2D Image | 3-{2-[(S)-(4-Cyanophenyl)(hydroxy)(1-methyl-1H-imidazol-5-yl)methyl]-5-nitro-1-benzofuran-7-yl}benzonitrile | C27H17N5O4

3-{2-[(S)-(4-Cyanophenyl)(hydroxy)(1-methyl-1H-imidazol-5-yl)methyl]-5-nitro-1-benzofuran-7-yl}benzonitrile

  • Molecular FormulaC27H17N5O4
  • Average mass475.455 Da
  • Monoisotopic mass475.128052 Da
  • ChemSpider ID25058300
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

3-{2-[(S)-(4-Cyanophenyl)(hydroxy)(1-methyl-1H-imidazol-5-yl)methyl]-5-nitro-1-benzofuran-7-yl}benzonitrile [ACD/IUPAC Name]
3-{2-[(S)-(4-Cyanophényl)(hydroxy)(1-méthyl-1H-imidazol-5-yl)méthyl]-5-nitro-1-benzofuran-7-yl}benzonitrile [French] [ACD/IUPAC Name]
3-{2-[(S)-(4-Cyanphenyl)(hydroxy)(1-methyl-1H-imidazol-5-yl)methyl]-5-nitro-1-benzofuran-7-yl}benzonitril [German] [ACD/IUPAC Name]
Benzonitrile, 3-[2-[(S)-(4-cyanophenyl)hydroxy(1-methyl-1H-imidazol-5-yl)methyl]-5-nitro-7-benzofuranyl]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 787.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.2±3.0 kJ/mol
Flash Point: 430.1±32.9 °C
Index of Refraction: 1.695
Molar Refractivity: 133.3±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 58.72
ACD/KOC (pH 5.5): 411.75
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 267.80
ACD/KOC (pH 7.4): 1877.64
Polar Surface Area: 145 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 60.9±7.0 dyne/cm
Molar Volume: 346.8±7.0 cm3

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