N-(4-chlorophenyl)-2-cyano-3-ethoxypent-2-enamide

• ChemBase ID: 76777
• Molecular Formular: C14H15ClN2O2
• Molecular Mass: 278.7341
• Monoisotopic Mass: 278.08220541
• SMILES: N(c1ccc(cc1)Cl)C(=O)/C(=C(/OCC)\CC)/C#N
• Canonical SMILES: CC/C(=C(\C(=O)Nc1ccc(cc1)Cl)/C#N)/OCC
• InChI: InChI=1S/C14H15ClN2O2/c1-3-13(19-4-2)12(9-16)14(18)17-11-7-5-10(15)6-8-11/h5-8H,3-4H2,1-2H3,(H,17,18)
• InChIKey: NEOMIAGFNLOSFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chlorophenyl)-2-cyano-3-ethoxypent-2-enamide
• IUPAC Traditional name: N-(4-chlorophenyl)-2-cyano-3-ethoxypent-2-enamide
• Synonyms: (2Z)-N-(4-Chlorophenyl)-2-cyano-3-ethoxypent-2-enamide

Database IDs

• MDL Number: MFCD03990509
• PubChem SID: 162041680
• PubChem CID: 1382057

CALCULATED PROPERTIES

• Acid pKa: 12.768078
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.857237
• LogD (pH = 7.4): 2.8572354
• Log P: 2.857237
• Molar Refractivity: 77.2477 cm^3
• Polarizability: 28.433077 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant