(2E)-3-[(3-acetylphenyl)carbamoyl]prop-2-enoic acid

• ChemBase ID: 27588
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: C(=O)(/C=C/C(=O)O)Nc1cc(C(=O)C)ccc1
• Canonical SMILES: OC(=O)/C=C/C(=O)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C12H11NO4/c1-8(14)9-3-2-4-10(7-9)13-11(15)5-6-12(16)17/h2-7H,1H3,(H,13,15)(H,16,17)/b6-5+
• InChIKey: YYXORIWGLJYIAI-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[(3-acetylphenyl)carbamoyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[(3-acetylphenyl)carbamoyl]prop-2-enoic acid
• Synonyms: (2E)-4-[(3-Acetylphenyl)amino]-4-oxobut-2-enoic acid

Database IDs

• MDL Number: MFCD01055665
• PubChem SID: 160990895
• PubChem CID: 1415890

CALCULATED PROPERTIES

• Acid pKa: 3.0851176
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4333838
• LogD (pH = 7.4): -2.5125382
• Log P: 0.9510351
• Molar Refractivity: 63.2871 cm^3
• Polarizability: 22.944998 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false