(2E)-3-(2H-1,3-benzodioxol-5-yl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide

• ChemBase ID: 193022
• Molecular Formular: C19H19NO6
• Molecular Mass: 357.35726
• Monoisotopic Mass: 357.12123733
• SMILES: c1(c(cc(cc1OC)NC(=O)/C=C/c1cc2c(OCO2)cc1)OC)OC
• Canonical SMILES: COc1cc(NC(=O)/C=C/c2ccc3c(c2)OCO3)cc(c1OC)OC
• InChI: InChI=1S/C19H19NO6/c1-22-16-9-13(10-17(23-2)19(16)24-3)20-18(21)7-5-12-4-6-14-15(8-12)26-11-25-14/h4-10H,11H2,1-3H3,(H,20,21)/b7-5+
• InChIKey: OBEHZMNLYOOACC-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2H-1,3-benzodioxol-5-yl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
• IUPAC Traditional name: (2E)-3-(2H-1,3-benzodioxol-5-yl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide

Database IDs

• PubChem SID: 164248932
• PubChem CID: 1792518

CALCULATED PROPERTIES

• Acid pKa: 14.248945
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7206078
• LogD (pH = 7.4): 2.7206078
• Log P: 2.7206078
• Molar Refractivity: 96.4937 cm^3
• Polarizability: 36.526825 Å^3
• Polar Surface Area: 75.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds