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Predicted properties of the compound entered.

ID QJKDTPAVWZUBKJ-FMQUCBEESA-N
Formula C36H41N3O3
IUPAC Name (2E)-N-{[benzyl({1-[(3-methoxyphenyl)methyl]-1H-pyrrol-2-yl}methyl)carbamoyl]methyl}-N-(3-methylbutyl)-3-phenylprop-2-enamide
SMILES
Standard InChI
Standard InChIKey
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Other Names and Identifiers
Standard InChI (User Input) InChI=1S/C36H41N3O3/c1-29(2)21-23-38(35(40)20-19-30-12-6-4-7-13-30)28-36(41)39(25-31-14-8-5-9-15-31)27-33-17-11-22-37(33)26-32-16-10-18-34(24-32)42-3/h4-20,22,24,29H,21,23,25-28H2,1-3H3/b20-19+
Standard InChIKey (User Input) InChIKey=QJKDTPAVWZUBKJ-FMQUCBEESA-N
Non-Standard InChI
Non-Standard InChIKey
Other Names and Identifiers 5953-69-5
For more property data (~2,100 data sets per compound) with higher accuracy , try our new database.
Mol-Instincts Database
 
Property Value Unit Accuracy
Absolute Entropy of Ideal Gas at 298.15K and 1bar - - -
Acentric Factor - - -
Critical Compressibility Factor - - -
Critical Pressure - - -
Critical Temperature - - -
Critical Volume - - -
Enthalpy of Formation for Ideal Gas at 298.15K - - -
Liquid Molar Volume at 298.15K - - -
Molecular Weight - - -
Net Standard State Enthalpy of Combustion at 298.15K - - -
Normal Boiling Point - - -
Melting Point - - -
Refractive Index - - -
Solubility Parameter at 298.15K - - -
Standard State Absolute Entropy at 298.15K and 1bar - - -
Standard State Enthalpy of Formation at 298.15K and 1bar - - -
Magnetic Susceptibility - - -
Polarizability - - -
Flash Point - - -
Parachor - - -
Lower Flammability Limit Temperature - - -
Lower Flammability Limit Volume Percent - - -
Upper Flammability Limit Temperature - - -
Upper Flammability Limit Volume Percent - - -
Liquid Density at Normal Boiling Point - - -
Heat of Vaporization at 298.15K - - -
Heat of Vaporization at Normal Boiling Point - - -
Water Solubility - - -
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1H NMR prediction -
13C NMR prediction -
COSY -
HSQC/HMBC prediction -
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