2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-4,5-dimethoxybenzaldehyde

• ChemBase ID: 184983
• Molecular Formular: C19H20O6
• Molecular Mass: 344.3585
• Monoisotopic Mass: 344.12598836
• SMILES: c1(c(cc(c(c1)OC)OC)C=O)CC(=O)c1cc(c(cc1)OC)OC
• Canonical SMILES: O=Cc1cc(OC)c(cc1CC(=O)c1ccc(c(c1)OC)OC)OC
• InChI: InChI=1S/C19H20O6/c1-22-16-6-5-12(8-17(16)23-2)15(21)7-13-9-18(24-3)19(25-4)10-14(13)11-20/h5-6,8-11H,7H2,1-4H3
• InChIKey: VTZZWDULTAUODD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-4,5-dimethoxybenzaldehyde
• IUPAC Traditional name: 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-4,5-dimethoxybenzaldehyde

Database IDs

• PubChem SID: 164240893
• PubChem CID: 928829

CALCULATED PROPERTIES

• Acid pKa: 13.955593
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.4470503
• LogD (pH = 7.4): 2.4470503
• Log P: 2.4470503
• Molar Refractivity: 93.6195 cm^3
• Polarizability: 35.64547 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds