ChemSpider 2D Image | Ethyl 2-({(2E)-3-[4-(octyloxy)phenyl]-2-propenoyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate | C28H37NO4S

Ethyl 2-({(2E)-3-[4-(octyloxy)phenyl]-2-propenoyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

  • Molecular FormulaC28H37NO4S
  • Average mass483.663 Da
  • Monoisotopic mass483.244324 Da
  • ChemSpider ID21828136

  • Double-bond stereo - Double-bond stereo

More details:

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

2-({(2E)-3-[4-(Octyloxy)phényl]-2-propenoyl}amino)-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-[[(2E)-3-[4-(octyloxy)phenyl]-1-oxo-2-propen-1-yl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 2-({(2E)-3-[4-(octyloxy)phenyl]-2-propenoyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate [ACD/IUPAC Name]
Ethyl-2-({(2E)-3-[4-(octyloxy)phenyl]-2-propenoyl}amino)-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxylat [German] [ACD/IUPAC Name]
ethyl 2-[(2E)-3-[4-(octyloxy)phenyl]prop-2-enamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 683.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.2±3.0 kJ/mol
Flash Point: 366.9±31.5 °C
Index of Refraction: 1.589
Molar Refractivity: 142.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 11.02
ACD/LogD (pH 5.5): 9.19
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2371425.75
ACD/LogD (pH 7.4): 9.19
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2371405.00
Polar Surface Area: 93 Å2
Polarizability: 56.3±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 421.6±3.0 cm3

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