ethyl 2-cyano-2-(3,4-dimethoxyphenyl)acetate

• ChemBase ID: 180415
• Molecular Formular: C13H15NO4
• Molecular Mass: 249.2625
• Monoisotopic Mass: 249.10010797
• SMILES: C(=O)(C(c1cc(c(cc1)OC)OC)C#N)OCC
• Canonical SMILES: CCOC(=O)C(c1ccc(c(c1)OC)OC)C#N
• InChI: InChI=1S/C13H15NO4/c1-4-18-13(15)10(8-14)9-5-6-11(16-2)12(7-9)17-3/h5-7,10H,4H2,1-3H3
• InChIKey: YHESBDUINPOZFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyano-2-(3,4-dimethoxyphenyl)acetate
• IUPAC Traditional name: ethyl 2-cyano-2-(3,4-dimethoxyphenyl)acetate
• Synonyms: Ethyl 2-cyano-2-(3,4-dimethoxyphenyl)acetate

Database IDs

• CAS Number: 36848-69-8
• PubChem SID: 164236325
• PubChem CID: 12814070

CALCULATED PROPERTIES

• Acid pKa: 18.623724
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5909814
• LogD (pH = 7.4): 1.5909814
• Log P: 1.5909814
• Molar Refractivity: 65.0807 cm^3
• Polarizability: 25.212507 Å^3
• Polar Surface Area: 68.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true