ChemSpider 2D Image | (2R)-2-[4-(2-{[(2,4-Difluorophenyl)carbamoyl](heptyl)amino}ethyl)phenoxy]-2-methylbutanoic acid | C27H36F2N2O4

(2R)-2-[4-(2-{[(2,4-Difluorophenyl)carbamoyl](heptyl)amino}ethyl)phenoxy]-2-methylbutanoic acid

  • Molecular FormulaC27H36F2N2O4
  • Average mass490.582 Da
  • Monoisotopic mass490.264313 Da
  • ChemSpider ID23321175

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-2-[4-(2-{[(2,4-Difluorophenyl)carbamoyl](heptyl)amino}ethyl)phenoxy]-2-methylbutanoic acid [ACD/IUPAC Name]
(2R)-2-[4-(2-{[(2,4-Difluorphenyl)carbamoyl](heptyl)amino}ethyl)phenoxy]-2-methylbutansäure [German] [ACD/IUPAC Name]
Acide (2R)-2-[4-(2-{[(2,4-difluorophényl)carbamoyl](heptyl)amino}éthyl)phénoxy]-2-méthylbutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 2-[4-[2-[[[(2,4-difluorophenyl)amino]carbonyl]heptylamino]ethyl]phenoxy]-2-methyl-, (2R)- [ACD/Index Name]
(S)-2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy)-2-methylbutanoic acid

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

Density: 1.2±0.1 g/cm3
Boiling Point: 632.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.2±3.0 kJ/mol
Flash Point: 336.1±31.5 °C
Index of Refraction: 1.551
Molar Refractivity: 132.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 6.86
ACD/LogD (pH 5.5): 4.99
ACD/BCF (pH 5.5): 1086.91
ACD/KOC (pH 5.5): 1225.15
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 44.37
ACD/KOC (pH 7.4): 50.01
Polar Surface Area: 79 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 415.6±3.0 cm3

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