3-[(4-methoxyphenyl)carbamoyl]prop-2-enoic acid

• ChemBase ID: 85400
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: N(c1ccc(cc1)OC)C(=O)/C=C/C(=O)O
• Canonical SMILES: COc1ccc(cc1)NC(=O)/C=C/C(=O)O
• InChI: InChI=1S/C11H11NO4/c1-16-9-4-2-8(3-5-9)12-10(13)6-7-11(14)15/h2-7H,1H3,(H,12,13)(H,14,15)
• InChIKey: CCFLBHDPAUAJMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methoxyphenyl)carbamoyl]prop-2-enoic acid
• IUPAC Traditional name: 3-[(4-methoxyphenyl)carbamoyl]prop-2-enoic acid
• Synonyms: 4-(4-methoxyanilino)-4-oxobut-2-enoic acid

Database IDs

• CAS Number: 37902-60-6
• MDL Number: MFCD00663030
• PubChem SID: 162072516
• PubChem CID: 686480

CALCULATED PROPERTIES

• Acid pKa: 2.9222937
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2971426
• LogD (pH = 7.4): -2.2474055
• Log P: 1.2357163
• Molar Refractivity: 59.3475 cm^3
• Polarizability: 21.729263 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true