(2E)-3-(4-methoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)formamido]prop-2-enoic acid

• ChemBase ID: 181575
• Molecular Formular: C20H21NO7
• Molecular Mass: 387.38324
• Monoisotopic Mass: 387.13180202
• SMILES: C(=C\c1ccc(cc1)OC)(/NC(=O)c1cc(c(c(c1)OC)OC)OC)\C(=O)O
• Canonical SMILES: COc1ccc(cc1)/C=C(\C(=O)O)/NC(=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C20H21NO7/c1-25-14-7-5-12(6-8-14)9-15(20(23)24)21-19(22)13-10-16(26-2)18(28-4)17(11-13)27-3/h5-11H,1-4H3,(H,21,22)(H,23,24)/b15-9+
• InChIKey: KPAQYWSZGOPYON-OQLLNIDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-methoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)formamido]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(4-methoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)formamido]prop-2-enoic acid

Database IDs

• PubChem SID: 164237485
• PubChem CID: 1357520

CALCULATED PROPERTIES

• Acid pKa: 2.6386468
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.7548883
• LogD (pH = 7.4): -1.4821485
• Log P: 2.0225837
• Molar Refractivity: 102.6519 cm^3
• Polarizability: 38.760315 Å^3
• Polar Surface Area: 103.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds