2-phenyl-2-[(2Z)-2-(phenylformamido)-3-(3,4,5-trimethoxyphenyl)prop-2-enamido]acetic acid

• ChemBase ID: 187241
• Molecular Formular: C27H26N2O7
• Molecular Mass: 490.50454
• Monoisotopic Mass: 490.17400118
• SMILES: C(=C\c1cc(c(c(c1)OC)OC)OC)(/C(=O)NC(C(=O)O)c1ccccc1)\NC(=O)c1ccccc1
• Canonical SMILES: COc1cc(/C=C(/C(=O)NC(c2ccccc2)C(=O)O)\NC(=O)c2ccccc2)cc(c1OC)OC
• InChI: InChI=1S/C27H26N2O7/c1-34-21-15-17(16-22(35-2)24(21)36-3)14-20(28-25(30)19-12-8-5-9-13-19)26(31)29-23(27(32)33)18-10-6-4-7-11-18/h4-16,23H,1-3H3,(H,28,30)(H,29,31)(H,32,33)/b20-14-
• InChIKey: ZXZPFGGUUZDXND-ZHZULCJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-2-[(2Z)-2-(phenylformamido)-3-(3,4,5-trimethoxyphenyl)prop-2-enamido]acetic acid
• IUPAC Traditional name: phenyl[(2Z)-2-(phenylformamido)-3-(3,4,5-trimethoxyphenyl)prop-2-enamido]acetic acid

Database IDs

• PubChem SID: 164243151
• PubChem CID: 5859583

CALCULATED PROPERTIES

• Acid pKa: 3.101083
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.6415205
• LogD (pH = 7.4): -0.44992888
• Log P: 3.0114012
• Molar Refractivity: 133.3501 cm^3
• Polarizability: 50.688236 Å^3
• Polar Surface Area: 123.19 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds