ChemSpider 2D Image | Ethyl trans-4-[({5-[(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-2-naphthalenyl)methyl]-2-furoyl}amino)methyl]cyclohexanecarboxylate | C31H43NO4

Ethyl trans-4-[({5-[(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-2-naphthalenyl)methyl]-2-furoyl}amino)methyl]cyclohexanecarboxylate

  • Molecular FormulaC31H43NO4
  • Average mass493.677 Da
  • Monoisotopic mass493.319214 Da
  • ChemSpider ID23199990

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

Cyclohexanecarboxylic acid, 4-[[[[5-[(5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)methyl]-2-furanyl]carbonyl]amino]methyl]-, ethyl ester, trans- [ACD/Index Name]
Ethyl trans-4-[({5-[(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-2-naphthalenyl)methyl]-2-furoyl}amino)methyl]cyclohexanecarboxylate [ACD/IUPAC Name]
ethyl trans-4-{[({5-[(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]furan-2-yl}carbonyl)amino]methyl}cyclohexanecarboxylate
Ethyl-trans-4-[({5-[(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-2-naphthalinyl)methyl]-2-furoyl}amino)methyl]cyclohexancarboxylat [German] [ACD/IUPAC Name]
trans-4-[({5-[(3,5,5,8,8-Pentaméthyl-5,6,7,8-tétrahydro-2-naphtalényl)méthyl]-2-furoyl}amino)méthyl]cyclohexanecarboxylate d'éthyle [French] [ACD/IUPAC Name]
4-({[5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-ylmethyl)-furan-2-carbonyl]-amino}-methyl)-cyclohexanecarboxylic acid ethyl ester
CHEMBL325843
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL325843/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 596.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.8±3.0 kJ/mol
Flash Point: 314.3±30.1 °C
Index of Refraction: 1.523
Molar Refractivity: 143.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 8.29
ACD/LogD (pH 5.5): 7.53
ACD/BCF (pH 5.5): 312117.06
ACD/KOC (pH 5.5): 298130.38
ACD/LogD (pH 7.4): 7.53
ACD/BCF (pH 7.4): 312117.06
ACD/KOC (pH 7.4): 298130.38
Polar Surface Area: 69 Å2
Polarizability: 56.7±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 468.5±3.0 cm3

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