ChemSpider 2D Image | 1-{(3S,4R)-4-Hydroxy-3-[4-(trifluoromethyl)benzyl]-3,4-dihydro-2H-chromen-7-yl}cyclopentanecarboxylic acid | C23H23F3O4

1-{(3S,4R)-4-Hydroxy-3-[4-(trifluoromethyl)benzyl]-3,4-dihydro-2H-chromen-7-yl}cyclopentanecarboxylic acid

  • Molecular FormulaC23H23F3O4
  • Average mass420.422 Da
  • Monoisotopic mass420.154846 Da
  • ChemSpider ID23165964

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-{(3S,4R)-4-Hydroxy-3-[4-(trifluormethyl)benzyl]-3,4-dihydro-2H-chromen-7-yl}cyclopentancarbonsäure [German] [ACD/IUPAC Name]
1-{(3S,4R)-4-Hydroxy-3-[4-(trifluoromethyl)benzyl]-3,4-dihydro-2H-chromen-7-yl}cyclopentanecarboxylic acid [ACD/IUPAC Name]
Acide 1-{(3S,4R)-4-hydroxy-3-[4-(trifluorométhyl)benzyl]-3,4-dihydro-2H-chromén-7-yl}cyclopentanecarboxylique [French] [ACD/IUPAC Name]
Cyclopentanecarboxylic acid, 1-[(3S,4R)-3,4-dihydro-4-hydroxy-3-[[4-(trifluoromethyl)phenyl]methyl]-2H-1-benzopyran-7-yl]- [ACD/Index Name]
1-[(3S,4R)-4-Hydroxy-3-(4-trifluoromethyl-benzyl)-chroman-7-yl]-cyclopentanecarboxylic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL308861/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 566.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.4±3.0 kJ/mol
Flash Point: 296.1±30.1 °C
Index of Refraction: 1.578
Molar Refractivity: 103.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.33
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 94.10
ACD/KOC (pH 5.5): 410.69
ACD/LogD (pH 7.4): 1.49
ACD/BCF (pH 7.4): 1.52
ACD/KOC (pH 7.4): 6.65
Polar Surface Area: 67 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 51.1±3.0 dyne/cm
Molar Volume: 310.3±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement