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

• ChemBase ID: 165023
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: c1(cccc(c1)N/C=C(/C(=O)OCC)\C#N)OCC
• Canonical SMILES: CCOc1cccc(c1)N/C=C(/C(=O)OCC)\C#N
• InChI: InChI=1S/C14H16N2O3/c1-3-18-13-7-5-6-12(8-13)16-10-11(9-15)14(17)19-4-2/h5-8,10,16H,3-4H2,1-2H3/b11-10+
• InChIKey: WQWZWFBTQHDMFZ-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-2-cyano-3-[(3-ethoxyphenyl)amino]prop-2-enoate
• IUPAC Traditional name: ethyl (2E)-2-cyano-3-[(3-ethoxyphenyl)amino]prop-2-enoate
• Synonyms: Ethyl 2-Cyano-3-((3-ethoxyphenyl)amino)acrylate; Ethyl 2-Cyano-3-[(3-ethoxyphenyl)amino]-2-propenoate; 2-Cyano-3-[(3-ethoxyphenyl)amino]-2-propenoic Acid Ethyl Ester

Database IDs

• CAS Number: 909513-02-6
• PubChem SID: 162259156
• PubChem CID: 11807425

CALCULATED PROPERTIES

• Acid pKa: 12.11344
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1238673
• LogD (pH = 7.4): 2.1238594
• Log P: 2.1238673
• Molar Refractivity: 73.0427 cm^3
• Polarizability: 27.251904 Å^3
• Polar Surface Area: 71.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid