ethyl (2Z)-2-cyano-3-(3,4-dimethoxyphenyl)but-2-enoate

• ChemBase ID: 233321
• Molecular Formular: C15H17NO4
• Molecular Mass: 275.29978
• Monoisotopic Mass: 275.11575803
• SMILES: C(=C(\c1cc(c(cc1)OC)OC)/C)(\C(=O)OCC)/C#N
• Canonical SMILES: CCOC(=O)/C(=C(\c1ccc(c(c1)OC)OC)/C)/C#N
• InChI: InChI=1S/C15H17NO4/c1-5-20-15(17)12(9-16)10(2)11-6-7-13(18-3)14(8-11)19-4/h6-8H,5H2,1-4H3/b12-10-
• InChIKey: VRVDGLSITMUIHU-BENRWUELSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2Z)-2-cyano-3-(3,4-dimethoxyphenyl)but-2-enoate
• IUPAC Traditional name: ethyl (2Z)-2-cyano-3-(3,4-dimethoxyphenyl)but-2-enoate
• Synonyms: ethyl (2Z)-2-cyano-3-(3,4-dimethoxyphenyl)but-2-enoate

Database IDs

• MDL Number: MFCD01580189
• PubChem SID: 164289231
• PubChem CID: 720598

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6680324
• LogD (pH = 7.4): 2.6680324
• Log P: 2.6680324
• Molar Refractivity: 74.8396 cm^3
• Polarizability: 28.705698 Å^3
• Polar Surface Area: 68.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.374

Product Information

• Purity: 95%