2-{2-[2-(3,4-dimethoxyphenyl)acetyl]-4,5-dimethoxyphenyl}acetic acid

• ChemBase ID: 182929
• Molecular Formular: C20H22O7
• Molecular Mass: 374.38448
• Monoisotopic Mass: 374.13655304
• SMILES: c1(c(cc(c(c1)OC)OC)CC(=O)O)C(=O)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)c1cc(OC)c(cc1CC(=O)O)OC
• InChI: InChI=1S/C20H22O7/c1-24-16-6-5-12(8-17(16)25-2)7-15(21)14-11-19(27-4)18(26-3)9-13(14)10-20(22)23/h5-6,8-9,11H,7,10H2,1-4H3,(H,22,23)
• InChIKey: MGTCSBXFQWXQDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(3,4-dimethoxyphenyl)acetyl]-4,5-dimethoxyphenyl}acetic acid
• IUPAC Traditional name: {2-[2-(3,4-dimethoxyphenyl)acetyl]-4,5-dimethoxyphenyl}acetic acid

Database IDs

• PubChem SID: 164238839
• PubChem CID: 213713

CALCULATED PROPERTIES

• Acid pKa: 3.4549272
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.33733407
• LogD (pH = 7.4): -1.0160668
• Log P: 2.3722963
• Molar Refractivity: 98.3431 cm^3
• Polarizability: 37.970985 Å^3
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds