2,4-bis(4-methoxyphenyl)-4-oxobutanenitrile

• ChemBase ID: 182184
• Molecular Formular: C18H17NO3
• Molecular Mass: 295.33248
• Monoisotopic Mass: 295.12084341
• SMILES: C(=O)(CC(C#N)c1ccc(cc1)OC)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)CC(c1ccc(cc1)OC)C#N
• InChI: InChI=1S/C18H17NO3/c1-21-16-7-3-13(4-8-16)15(12-19)11-18(20)14-5-9-17(22-2)10-6-14/h3-10,15H,11H2,1-2H3
• InChIKey: SOTWSEPIXMUMOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-bis(4-methoxyphenyl)-4-oxobutanenitrile
• IUPAC Traditional name: 2,4-bis(4-methoxyphenyl)-4-oxobutanenitrile

Database IDs

• PubChem SID: 164238094
• PubChem CID: 317533

CALCULATED PROPERTIES

• Acid pKa: 12.437411
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7751527
• LogD (pH = 7.4): 2.7751486
• Log P: 2.7751527
• Molar Refractivity: 83.9293 cm^3
• Polarizability: 32.21158 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds