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

• ChemBase ID: 191783
• Molecular Formular: C20H21NO6
• Molecular Mass: 371.38384
• Monoisotopic Mass: 371.1368874
• SMILES: c1(c(cc(/C=C/C(=O)NCc2cc3c(OCO3)cc2)cc1OC)OC)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)NCc2ccc3c(c2)OCO3)cc(c1OC)OC
• InChI: InChI=1S/C20H21NO6/c1-23-17-8-13(9-18(24-2)20(17)25-3)5-7-19(22)21-11-14-4-6-15-16(10-14)27-12-26-15/h4-10H,11-12H2,1-3H3,(H,21,22)/b7-5+
• InChIKey: UZZPBWYFWMABBU-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247693
• PubChem CID: 1742075

CALCULATED PROPERTIES

• Acid pKa: 14.8049965
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4275005
• LogD (pH = 7.4): 2.4275124
• Log P: 2.4275124
• Molar Refractivity: 99.5479 cm^3
• Polarizability: 38.370438 Å^3
• Polar Surface Area: 75.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds