2-[(2E)-N-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamido]benzoic acid

• ChemBase ID: 228301
• Molecular Formular: C20H21NO6
• Molecular Mass: 371.38384
• Monoisotopic Mass: 371.1368874
• SMILES: c1(c(N(C(=O)/C=C/c2cc(c(c(c2)OC)OC)OC)C)cccc1)C(=O)O
• Canonical SMILES: COc1cc(/C=C/C(=O)N(c2ccccc2C(=O)O)C)cc(c1OC)OC
• InChI: InChI=1S/C20H21NO6/c1-21(15-8-6-5-7-14(15)20(23)24)18(22)10-9-13-11-16(25-2)19(27-4)17(12-13)26-3/h5-12H,1-4H3,(H,23,24)/b10-9+
• InChIKey: YOISROUYNXCHQJ-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2E)-N-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamido]benzoic acid
• IUPAC Traditional name: 2-[(2E)-N-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamido]benzoic acid
• Synonyms: 2-{Methyl-[3-(3,4,5-trimethoxy-phenyl)-acryloyl]-amino}-benzoic acid

Database IDs

• MDL Number: MFCD03947476
• PubChem SID: 164284211
• PubChem CID: 2348083

CALCULATED PROPERTIES

• Acid pKa: 3.521017
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6475506
• LogD (pH = 7.4): -0.7499824
• Log P: 2.6190233
• Molar Refractivity: 101.0989 cm^3
• Polarizability: 38.226562 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.873

Product Information

• Purity: 95%