ChemSpider 2D Image | (3S,4R)-4-[5-(4-Chlorophenyl)-1H-imidazol-1-yl]-3-hydroxy-2,2-dimethyl-6-chromanecarbonitrile | C21H18ClN3O2

(3S,4R)-4-[5-(4-Chlorophenyl)-1H-imidazol-1-yl]-3-hydroxy-2,2-dimethyl-6-chromanecarbonitrile

  • Molecular FormulaC21H18ClN3O2
  • Average mass379.840 Da
  • Monoisotopic mass379.108765 Da
  • ChemSpider ID23334873

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,4R)-4-[5-(4-Chlorophenyl)-1H-imidazol-1-yl]-3-hydroxy-2,2-dimethyl-6-chromanecarbonitrile [ACD/IUPAC Name]
(3S,4R)-4-[5-(4-Chlorophényl)-1H-imidazol-1-yl]-3-hydroxy-2,2-diméthyl-6-chromanecarbonitrile [French] [ACD/IUPAC Name]
(3S,4R)-4-[5-(4-Chlorphenyl)-1H-imidazol-1-yl]-3-hydroxy-2,2-dimethyl-6-chromancarbonitril [German] [ACD/IUPAC Name]
2H-1-Benzopyran-6-carbonitrile, 4-[5-(4-chlorophenyl)-1H-imidazol-1-yl]-3,4-dihydro-3-hydroxy-2,2-dimethyl-, (3S,4R)- [ACD/Index Name]
(3S,4R)-4-[5-(4-chlorophenyl)-1H-imidazol-1-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydro-2H-chromene-6-carbonitrile
(3S,4R)-4-[5-(4-Chloro-phenyl)-imidazol-1-yl]-3-hydroxy-2,2-dimethyl-chroman-6-carbonitrile
CHEMBL461799
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL461799/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 609.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.2±3.0 kJ/mol
Flash Point: 322.3±31.5 °C
Index of Refraction: 1.657
Molar Refractivity: 105.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.13
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 874.01
ACD/KOC (pH 5.5): 4157.70
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 1095.56
ACD/KOC (pH 7.4): 5211.60
Polar Surface Area: 71 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 50.4±7.0 dyne/cm
Molar Volume: 285.5±7.0 cm3

Click to predict properties on the Chemicalize site


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