ChemSpider 2D Image | (2S)-[cis-4-(2-Methyl-2-propanyl)cyclohexyl][(3-{[(2,4,6-trichlorophenyl)carbamoyl]amino}-2-naphthoyl)amino]acetic acid | C30H32Cl3N3O4

(2S)-[cis-4-(2-Methyl-2-propanyl)cyclohexyl][(3-{[(2,4,6-trichlorophenyl)carbamoyl]amino}-2-naphthoyl)amino]acetic acid

  • Molecular FormulaC30H32Cl3N3O4
  • Average mass604.952 Da
  • Monoisotopic mass603.145813 Da
  • ChemSpider ID24700277

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S)-[cis-4-(2-Methyl-2-propanyl)cyclohexyl][(3-{[(2,4,6-trichlorophenyl)carbamoyl]amino}-2-naphthoyl)amino]acetic acid [ACD/IUPAC Name]
(2S)-[cis-4-(2-Methyl-2-propanyl)cyclohexyl][(3-{[(2,4,6-trichlorphenyl)carbamoyl]amino}-2-naphthoyl)amino]essigsäure [German] [ACD/IUPAC Name]
Acide (2S)-[cis-4-(2-méthyl-2-propanyl)cyclohexyl][(3-{[(2,4,6-trichlorophényl)carbamoyl]amino}-2-naphtoyl)amino]acétique [French] [ACD/IUPAC Name]
Cyclohexaneacetic acid, 4-(1,1-dimethylethyl)-α-[[[3-[[[(2,4,6-trichlorophenyl)amino]carbonyl]amino]-2-naphthalenyl]carbonyl]amino]-, cis- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL480733/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 694.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.8±3.0 kJ/mol
Flash Point: 373.6±31.5 °C
Index of Refraction: 1.657
Molar Refractivity: 161.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 9.47
ACD/LogD (pH 5.5): 5.67
ACD/BCF (pH 5.5): 3796.88
ACD/KOC (pH 5.5): 3234.76
ACD/LogD (pH 7.4): 4.21
ACD/BCF (pH 7.4): 130.02
ACD/KOC (pH 7.4): 110.77
Polar Surface Area: 108 Å2
Polarizability: 63.9±0.5 10-24cm3
Surface Tension: 62.3±3.0 dyne/cm
Molar Volume: 438.1±3.0 cm3

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