ChemSpider 2D Image | 3-(1,3-Benzodioxol-5-yl)-4-{[(R)-(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}benzonitrile | C27H20N4O3

3-(1,3-Benzodioxol-5-yl)-4-{[(R)-(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}benzonitrile

  • Molecular FormulaC27H20N4O3
  • Average mass448.473 Da
  • Monoisotopic mass448.153534 Da
  • ChemSpider ID62379314

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

3-(1,3-Benzodioxol-5-yl)-4-{[(R)-(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}benzonitrile [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-yl)-4-{[(R)-(4-cyanophényl)(1-méthyl-1H-imidazol-5-yl)méthoxy]méthyl}benzonitrile [French] [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-yl)-4-{[(R)-(4-cyanphenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}benzonitril [German] [ACD/IUPAC Name]
Benzonitrile, 3-(1,3-benzodioxol-5-yl)-4-[[(R)-(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl]- [ACD/Index 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: 700.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.5±3.0 kJ/mol
Flash Point: 377.2±32.9 °C
Index of Refraction: 1.655
Molar Refractivity: 129.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.60
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 142.86
ACD/KOC (pH 5.5): 729.60
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 804.73
ACD/KOC (pH 7.4): 4109.83
Polar Surface Area: 93 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 51.2±7.0 dyne/cm
Molar Volume: 351.9±7.0 cm3

Click to predict properties on the Chemicalize site


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