ethyl (2E)-2-cyano-3-[(4-ethoxyphenyl)amino]prop-2-enoate

• ChemBase ID: 261073
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: C(=C\Nc1ccc(cc1)OCC)(/C(=O)OCC)\C#N
• Canonical SMILES: CCOc1ccc(cc1)N/C=C(/C(=O)OCC)\C#N
• InChI: InChI=1S/C14H16N2O3/c1-3-18-13-7-5-12(6-8-13)16-10-11(9-15)14(17)19-4-2/h5-8,10,16H,3-4H2,1-2H3/b11-10+
• InChIKey: GPNIBZGYRLULPX-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-2-cyano-3-[(4-ethoxyphenyl)amino]prop-2-enoate
• IUPAC Traditional name: ethyl (2E)-2-cyano-3-[(4-ethoxyphenyl)amino]prop-2-enoate
• Synonyms: ethyl (2E)-2-cyano-3-[(4-ethoxyphenyl)amino]prop-2-enoate

Database IDs

• MDL Number: MFCD00649344
• PubChem SID: 164316983
• PubChem CID: 8811126

CALCULATED PROPERTIES

• Acid pKa: 13.120831
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1238673
• LogD (pH = 7.4): 2.1238666
• Log P: 2.1238673
• Molar Refractivity: 73.0427 cm^3
• Polarizability: 27.250805 Å^3
• Polar Surface Area: 71.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 3.309

Product Information

• Purity: 95%