ChemSpider 2D Image | 2-[(E)-{3-Allyl-4-[(4-bromobenzyl)oxy]-5-ethoxybenzylidene}amino]-6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile | C32H35BrN2O2S

2-[(E)-{3-Allyl-4-[(4-bromobenzyl)oxy]-5-ethoxybenzylidene}amino]-6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

  • Molecular FormulaC32H35BrN2O2S
  • Average mass591.602 Da
  • Monoisotopic mass590.160278 Da
  • ChemSpider ID79705760

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(E)-{3-Allyl-4-[(4-brombenzyl)oxy]-5-ethoxybenzyliden}amino]-6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-carbonitril [German] [ACD/IUPAC Name]
2-[(E)-{3-Allyl-4-[(4-bromobenzyl)oxy]-5-ethoxybenzylidene}amino]-6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile [ACD/IUPAC Name]
2-[(E)-{3-Allyl-4-[(4-bromobenzyl)oxy]-5-éthoxybenzylidène}amino]-6-(2-méthyl-2-propanyl)-4,5,6,7-tétrahydro-1-benzothiophène-3-carbonitrile [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carbonitrile, 2-[[(1E)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-(2-propen-1-yl)phenyl]methylene]amino]-6-(1,1-dimethylethyl)-4,5,6,7-tetrahydro- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 721.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.4±3.0 kJ/mol
Flash Point: 390.2±32.9 °C
Index of Refraction: 1.599
Molar Refractivity: 162.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 10.12
ACD/LogD (pH 5.5): 8.93
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1711975.75
ACD/LogD (pH 7.4): 8.93
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1715522.63
Polar Surface Area: 83 Å2
Polarizability: 64.4±0.5 10-24cm3
Surface Tension: 41.4±7.0 dyne/cm
Molar Volume: 475.5±7.0 cm3

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