ChemSpider 2D Image | Ethyl 4-[({2-[(2,3,4-trimethoxybenzyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-yl}carbonyl)amino]benzoate | C29H34N2O6S

Ethyl 4-[({2-[(2,3,4-trimethoxybenzyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-yl}carbonyl)amino]benzoate

  • Molecular FormulaC29H34N2O6S
  • Average mass538.655 Da
  • Monoisotopic mass538.213745 Da
  • ChemSpider ID2837404

More details:

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

4-[({2-[(2,3,4-Triméthoxybenzyl)amino]-5,6,7,8-tétrahydro-4H-cyclohepta[b]thiophén-3-yl}carbonyl)amino]benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[5,6,7,8-tetrahydro-2-[[(2,3,4-trimethoxyphenyl)methyl]amino]-4H-cyclohepta[b]thien-3-yl]carbonyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-[({2-[(2,3,4-trimethoxybenzyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-yl}carbonyl)amino]benzoate [ACD/IUPAC Name]
Ethyl-4-[({2-[(2,3,4-trimethoxybenzyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-yl}carbonyl)amino]benzoat [German] [ACD/IUPAC Name]
ethyl 4-[({2-[(2,3,4-trimethoxybenzyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-3-yl}carbonyl)amino]benzoate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 655.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.5±3.0 kJ/mol
Flash Point: 349.9±31.5 °C
Index of Refraction: 1.622
Molar Refractivity: 151.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 7.63
ACD/LogD (pH 5.5): 6.11
ACD/BCF (pH 5.5): 25703.86
ACD/KOC (pH 5.5): 49918.47
ACD/LogD (pH 7.4): 6.11
ACD/BCF (pH 7.4): 25703.95
ACD/KOC (pH 7.4): 49918.63
Polar Surface Area: 123 Å2
Polarizability: 59.9±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 428.9±3.0 cm3

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