ethyl (2Z)-2-cyano-3-[(4-ethylphenyl)amino]prop-2-enoate

• ChemBase ID: 258088
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: C(=C\Nc1ccc(cc1)CC)(\C(=O)OCC)/C#N
• Canonical SMILES: CCOC(=O)/C(=C\Nc1ccc(cc1)CC)/C#N
• InChI: InChI=1S/C14H16N2O2/c1-3-11-5-7-13(8-6-11)16-10-12(9-15)14(17)18-4-2/h5-8,10,16H,3-4H2,1-2H3/b12-10-
• InChIKey: JEJARQCJKLZBKV-BENRWUELSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2Z)-2-cyano-3-[(4-ethylphenyl)amino]prop-2-enoate
• IUPAC Traditional name: ethyl (2Z)-2-cyano-3-[(4-ethylphenyl)amino]prop-2-enoate
• Synonyms: ethyl (2Z)-2-cyano-3-[(4-ethylphenyl)amino]acrylate

Database IDs

• MDL Number: MFCD01990403
• PubChem SID: 164313998
• PubChem CID: 17368465

CALCULATED PROPERTIES

• Acid pKa: 12.95866
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8827207
• LogD (pH = 7.4): 2.8827195
• Log P: 2.8827207
• Molar Refractivity: 71.4731 cm^3
• Polarizability: 26.484322 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 3.705

Product Information

• Purity: 95%