ChemSpider 2D Image | Methyl 5'-[(1E)-2-cyano-3-(4-methylphenyl)-3-oxo-1-propen-1-yl]-7,7'-dimethoxy-4,4'-bi-1,3-benzodioxole-5-carboxylate | C29H23NO9

Methyl 5'-[(1E)-2-cyano-3-(4-methylphenyl)-3-oxo-1-propen-1-yl]-7,7'-dimethoxy-4,4'-bi-1,3-benzodioxole-5-carboxylate

  • Molecular FormulaC29H23NO9
  • Average mass529.494 Da
  • Monoisotopic mass529.137268 Da
  • ChemSpider ID28531044

  • Double-bond stereo - Double-bond stereo

More details:

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

[4,4'-Bi-1,3-benzodioxole]-5-carboxylic acid, 5'-[(1E)-2-cyano-3-(4-methylphenyl)-3-oxo-1-propen-1-yl]-7,7'-dimethoxy-, methyl ester [ACD/Index Name]
5'-[(1E)-2-Cyano-3-(4-méthylphényl)-3-oxo-1-propén-1-yl]-7,7'-diméthoxy-4,4'-bi-1,3-benzodioxole-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 5'-[(1E)-2-cyano-3-(4-methylphenyl)-3-oxo-1-propen-1-yl]-7,7'-dimethoxy-4,4'-bi-1,3-benzodioxole-5-carboxylate [ACD/IUPAC Name]
Methyl-5'-[(1E)-2-cyan-3-(4-methylphenyl)-3-oxo-1-propen-1-yl]-7,7'-dimethoxy-4,4'-bi-1,3-benzodioxol-5-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 739.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.8±3.0 kJ/mol
Flash Point: 307.2±23.1 °C
Index of Refraction: 1.629
Molar Refractivity: 138.4±0.3 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 860.09
ACD/KOC (pH 5.5): 4386.81
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 860.09
ACD/KOC (pH 7.4): 4386.81
Polar Surface Area: 123 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 58.2±3.0 dyne/cm
Molar Volume: 389.3±3.0 cm3

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