2-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)propanenitrile

• ChemBase ID: 184019
• Molecular Formular: C20H23NO5
• Molecular Mass: 357.40032
• Monoisotopic Mass: 357.15762284
• SMILES: c1(c(cc(cc1OC)CC(c1cc(c(cc1)OC)OC)C#N)OC)OC
• Canonical SMILES: N#CC(c1ccc(c(c1)OC)OC)Cc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C20H23NO5/c1-22-16-7-6-14(11-17(16)23-2)15(12-21)8-13-9-18(24-3)20(26-5)19(10-13)25-4/h6-7,9-11,15H,8H2,1-5H3
• InChIKey: MFEONICBEYWTEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239929
• PubChem CID: 3712390

CALCULATED PROPERTIES

• Acid pKa: 14.328666
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.0019455
• LogD (pH = 7.4): 3.0019455
• Log P: 3.0019455
• Molar Refractivity: 97.9314 cm^3
• Polarizability: 37.886894 Å^3
• Polar Surface Area: 69.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds