ethyl 2-cyano-3-(2-methoxyphenyl)but-2-enoate

• ChemBase ID: 86868
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: N#C/C(=C(\c1ccccc1OC)/C)/C(=O)OCC
• Canonical SMILES: CCOC(=O)/C(=C(/c1ccccc1OC)\C)/C#N
• InChI: InChI=1S/C14H15NO3/c1-4-18-14(16)12(9-15)10(2)11-7-5-6-8-13(11)17-3/h5-8H,4H2,1-3H3
• InChIKey: ISRBLJKGTFOMDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyano-3-(2-methoxyphenyl)but-2-enoate
• IUPAC Traditional name: ethyl 2-cyano-3-(2-methoxyphenyl)but-2-enoate
• Synonyms: ethyl 2-cyano-3-(2-methoxyphenyl)but-2-enoate

Database IDs

• MDL Number: MFCD01313632
• PubChem SID: 162073984
• PubChem CID: 2800567

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8257036
• LogD (pH = 7.4): 2.8257036
• Log P: 2.8257036
• Molar Refractivity: 68.3764 cm^3
• Polarizability: 26.174826 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true