2,3-bis(3,4-dimethoxyphenyl)propanoic acid

• ChemBase ID: 180736
• Molecular Formular: C19H22O6
• Molecular Mass: 346.37438
• Monoisotopic Mass: 346.14163842
• SMILES: c1(C(C(=O)O)Cc2cc(c(cc2)OC)OC)cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CC(c1ccc(c(c1)OC)OC)C(=O)O
• InChI: InChI=1S/C19H22O6/c1-22-15-7-5-12(10-17(15)24-3)9-14(19(20)21)13-6-8-16(23-2)18(11-13)25-4/h5-8,10-11,14H,9H2,1-4H3,(H,20,21)
• InChIKey: YSMYZCRBWWHNQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236646
• PubChem CID: 3319143

CALCULATED PROPERTIES

• Acid pKa: 3.8072922
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4065152
• LogD (pH = 7.4): -0.15735058
• Log P: 3.101668
• Molar Refractivity: 92.4889 cm^3
• Polarizability: 36.05047 Å^3
• Polar Surface Area: 74.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds