ethyl (2Z)-2-cyano-3-[(2-methoxy-5-methylphenyl)amino]prop-2-enoate

• ChemBase ID: 260949
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: C(=C\Nc1c(ccc(c1)C)OC)(\C(=O)OCC)/C#N
• Canonical SMILES: CCOC(=O)/C(=C\Nc1cc(C)ccc1OC)/C#N
• InChI: InChI=1S/C14H16N2O3/c1-4-19-14(17)11(8-15)9-16-12-7-10(2)5-6-13(12)18-3/h5-7,9,16H,4H2,1-3H3/b11-9-
• InChIKey: IDXWFKMEKDOMQY-LUAWRHEFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2Z)-2-cyano-3-[(2-methoxy-5-methylphenyl)amino]prop-2-enoate
• IUPAC Traditional name: ethyl (2Z)-2-cyano-3-[(2-methoxy-5-methylphenyl)amino]prop-2-enoate
• Synonyms: ethyl (2Z)-2-cyano-3-[(2-methoxy-5-methylphenyl)amino]prop-2-enoate

Database IDs

• MDL Number: MFCD12197269
• PubChem SID: 164316859
• PubChem CID: 45791671

CALCULATED PROPERTIES

• Acid pKa: 10.950933
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2804794
• LogD (pH = 7.4): 2.2803648
• Log P: 2.2804809
• Molar Refractivity: 73.3353 cm^3
• Polarizability: 27.177094 Å^3
• Polar Surface Area: 71.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 3.279

Product Information

• Purity: 95%