methyl 4,5-dimethoxy-2-[(2E)-3-phenylprop-2-enamido]benzoate

• ChemBase ID: 190814
• Molecular Formular: C19H19NO5
• Molecular Mass: 341.35786
• Monoisotopic Mass: 341.12632271
• SMILES: c1(c(cc(c(c1)OC)OC)NC(=O)/C=C/c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(OC)c(cc1NC(=O)/C=C/c1ccccc1)OC
• InChI: InChI=1S/C19H19NO5/c1-23-16-11-14(19(22)25-3)15(12-17(16)24-2)20-18(21)10-9-13-7-5-4-6-8-13/h4-12H,1-3H3,(H,20,21)/b10-9+
• InChIKey: FZXOKBZJSYLQEG-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,5-dimethoxy-2-[(2E)-3-phenylprop-2-enamido]benzoate
• IUPAC Traditional name: methyl 4,5-dimethoxy-2-[(2E)-3-phenylprop-2-enamido]benzoate

Database IDs

• PubChem SID: 164246724
• PubChem CID: 802862

CALCULATED PROPERTIES

• Acid pKa: 12.67912
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9085226
• LogD (pH = 7.4): 3.9085205
• Log P: 3.9085226
• Molar Refractivity: 96.2889 cm^3
• Polarizability: 35.94023 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds