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

• ChemBase ID: 198480
• Molecular Formular: C19H19NO4
• Molecular Mass: 325.35846
• Monoisotopic Mass: 325.13140809
• SMILES: C(=O)(CC(c1cc(c(cc1)OC)OC)C#N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)CC(c1ccc(c(c1)OC)OC)C#N
• InChI: InChI=1S/C19H19NO4/c1-22-16-7-4-13(5-8-16)17(21)10-15(12-20)14-6-9-18(23-2)19(11-14)24-3/h4-9,11,15H,10H2,1-3H3
• InChIKey: LCDFAMVXGUUCEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254390
• PubChem CID: 3796399

CALCULATED PROPERTIES

• Acid pKa: 12.11315
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6174812
• LogD (pH = 7.4): 2.617473
• Log P: 2.6174815
• Molar Refractivity: 90.3925 cm^3
• Polarizability: 34.735306 Å^3
• Polar Surface Area: 68.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds