ChemSpider 2D Image | 3-(2-{[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]carbamoyl}-4-[(2-methylphenoxy)methyl]phenyl)propanoic acid | C31H37NO4

3-(2-{[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]carbamoyl}-4-[(2-methylphenoxy)methyl]phenyl)propanoic acid

  • Molecular FormulaC31H37NO4
  • Average mass487.630 Da
  • Monoisotopic mass487.272247 Da
  • ChemSpider ID24679020

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

3-(2-{[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]carbamoyl}-4-[(2-methylphenoxy)methyl]phenyl)propanoic acid [ACD/IUPAC Name]
3-(2-{[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]carbamoyl}-4-[(2-methylphenoxy)methyl]phenyl)propansäure [German] [ACD/IUPAC Name]
Acide 3-(2-{[(1R)-1-(3,5-diméthylphényl)-3-méthylbutyl]carbamoyl}-4-[(2-méthylphénoxy)méthyl]phényl)propanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 2-[[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]amino]carbonyl]-4-[(2-methylphenoxy)methyl]- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 647.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.4±3.0 kJ/mol
Flash Point: 345.5±31.5 °C
Index of Refraction: 1.577
Molar Refractivity: 144.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.28
ACD/LogD (pH 5.5): 5.48
ACD/BCF (pH 5.5): 4915.11
ACD/KOC (pH 5.5): 7879.05
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 77.30
ACD/KOC (pH 7.4): 123.91
Polar Surface Area: 76 Å2
Polarizability: 57.2±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 435.1±3.0 cm3

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