4-(3,4-dimethoxyphenyl)-4-oxo-2-(3,4,5-trimethoxyphenyl)butanenitrile

• ChemBase ID: 187971
• Molecular Formular: C21H23NO6
• Molecular Mass: 385.41042
• Monoisotopic Mass: 385.15253746
• SMILES: c1(c(cc(cc1OC)C(C#N)CC(=O)c1cc(c(cc1)OC)OC)OC)OC
• Canonical SMILES: N#CC(c1cc(OC)c(c(c1)OC)OC)CC(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C21H23NO6/c1-24-17-7-6-13(9-18(17)25-2)16(23)8-15(12-22)14-10-19(26-3)21(28-5)20(11-14)27-4/h6-7,9-11,15H,8H2,1-5H3
• InChIKey: NEPBDEDAABKOQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dimethoxyphenyl)-4-oxo-2-(3,4,5-trimethoxyphenyl)butanenitrile
• IUPAC Traditional name: 4-(3,4-dimethoxyphenyl)-4-oxo-2-(3,4,5-trimethoxyphenyl)butanenitrile

Database IDs

• PubChem SID: 164243881
• PubChem CID: 3451871

CALCULATED PROPERTIES

• Acid pKa: 11.769804
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.3021386
• LogD (pH = 7.4): 2.3021204
• Log P: 2.3021388
• Molar Refractivity: 103.3189 cm^3
• Polarizability: 39.80343 Å^3
• Polar Surface Area: 87.01 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds