ethyl (2E)-2-cyano-3-[(3,5-dimethoxyphenyl)amino]prop-2-enoate

• ChemBase ID: 261148
• Molecular Formular: C14H16N2O4
• Molecular Mass: 276.28784
• Monoisotopic Mass: 276.111007
• SMILES: C(=C\Nc1cc(cc(c1)OC)OC)(/C(=O)OCC)\C#N
• Canonical SMILES: CCOC(=O)/C(=C/Nc1cc(OC)cc(c1)OC)/C#N
• InChI: InChI=1S/C14H16N2O4/c1-4-20-14(17)10(8-15)9-16-11-5-12(18-2)7-13(6-11)19-3/h5-7,9,16H,4H2,1-3H3/b10-9+
• InChIKey: YQEAPZFVHMNJMG-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-2-cyano-3-[(3,5-dimethoxyphenyl)amino]prop-2-enoate
• IUPAC Traditional name: ethyl (2E)-2-cyano-3-[(3,5-dimethoxyphenyl)amino]prop-2-enoate
• Synonyms: ethyl (2E)-2-cyano-3-[(3,5-dimethoxyphenyl)amino]prop-2-enoate

Database IDs

• MDL Number: MFCD12912800
• PubChem SID: 164317058
• PubChem CID: 8811353

CALCULATED PROPERTIES

• Acid pKa: 11.621446
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6093879
• LogD (pH = 7.4): 1.6093633
• Log P: 1.6093881
• Molar Refractivity: 74.7573 cm^3
• Polarizability: 27.956085 Å^3
• Polar Surface Area: 80.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 2.814

Product Information

• Purity: 95%