ChemSpider 2D Image | 3-(4-[(2,5-Dimethylphenoxy)methyl]-2-{[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl}phenyl)propanoic acid | C32H39NO4

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

  • Molecular FormulaC32H39NO4
  • Average mass501.656 Da
  • Monoisotopic mass501.287903 Da
  • ChemSpider ID9737196

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

3-(4-[(2,5-Dimethylphenoxy)methyl]-2-{[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl}phenyl)propanoic acid [ACD/IUPAC Name]
3-(4-[(2,5-Dimethylphenoxy)methyl]-2-{[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl}phenyl)propansäure [German] [ACD/IUPAC Name]
Acide 3-(4-[(2,5-diméthylphénoxy)méthyl]-2-{[(1R)-1-(3,5-diméthylphényl)-3-méthylbutyl]carbamoyl}phényl)propanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 4-[(2,5-dimethylphenoxy)methyl]-2-[[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]amino]carbonyl]- [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: 660.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.1±3.0 kJ/mol
Flash Point: 353.0±31.5 °C
Index of Refraction: 1.575
Molar Refractivity: 149.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 7.74
ACD/LogD (pH 5.5): 5.83
ACD/BCF (pH 5.5): 9126.18
ACD/KOC (pH 5.5): 12283.17
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 143.51
ACD/KOC (pH 7.4): 193.16
Polar Surface Area: 76 Å2
Polarizability: 59.1±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 451.4±3.0 cm3

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