ethyl (2E)-3-(phenylcarbamoyl)prop-2-enoate

• ChemBase ID: 122262
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: C(=O)(/C=C/C(=O)OCC)Nc1ccccc1
• Canonical SMILES: CCOC(=O)/C=C/C(=O)Nc1ccccc1
• InChI: InChI=1S/C12H13NO3/c1-2-16-12(15)9-8-11(14)13-10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,13,14)/b9-8+
• InChIKey: HCSASYPHUDIUOV-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-3-(phenylcarbamoyl)prop-2-enoate
• IUPAC Traditional name: ethyl (2E)-3-(phenylcarbamoyl)prop-2-enoate
• Synonyms: (E)-ethyl 4-oxo-4-(phenylamino)but-2-enoate

Database IDs

• PubChem SID: 162216615
• PubChem CID: 13411557

CALCULATED PROPERTIES

• Acid pKa: 14.47034
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.129423
• LogD (pH = 7.4): 2.129423
• Log P: 2.129423
• Molar Refractivity: 62.402 cm^3
• Polarizability: 23.10344 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true