2,4-bis(3,4-dimethoxyphenyl)-4-oxobutanenitrile

• ChemBase ID: 184269
• Molecular Formular: C20H21NO5
• Molecular Mass: 355.38444
• Monoisotopic Mass: 355.14197278
• SMILES: C(=O)(c1cc(c(cc1)OC)OC)CC(c1cc(c(cc1)OC)OC)C#N
• Canonical SMILES: N#CC(c1ccc(c(c1)OC)OC)CC(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C20H21NO5/c1-23-17-7-5-13(10-19(17)25-3)15(12-21)9-16(22)14-6-8-18(24-2)20(11-14)26-4/h5-8,10-11,15H,9H2,1-4H3
• InChIKey: KNSUGJPUWURPHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-bis(3,4-dimethoxyphenyl)-4-oxobutanenitrile
• IUPAC Traditional name: 2,4-bis(3,4-dimethoxyphenyl)-4-oxobutanenitrile

Database IDs

• PubChem SID: 164240179
• PubChem CID: 293621

CALCULATED PROPERTIES

• Acid pKa: 12.085366
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.45981
• LogD (pH = 7.4): 2.4598012
• Log P: 2.45981
• Molar Refractivity: 96.8557 cm^3
• Polarizability: 37.266632 Å^3
• Polar Surface Area: 77.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds