2-{[3-(3,4-dimethoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}acetic acid

• ChemBase ID: 199731
• Molecular Formular: C19H16O7
• Molecular Mass: 356.32614
• Monoisotopic Mass: 356.08960285
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)O)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1coc2c(c1=O)ccc(c2)OCC(=O)O
• InChI: InChI=1S/C19H16O7/c1-23-15-6-3-11(7-17(15)24-2)14-9-26-16-8-12(25-10-18(20)21)4-5-13(16)19(14)22/h3-9H,10H2,1-2H3,(H,20,21)
• InChIKey: HSTAXJOSSSHEQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(3,4-dimethoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}acetic acid
• IUPAC Traditional name: {[3-(3,4-dimethoxyphenyl)-4-oxochromen-7-yl]oxy}acetic acid

Database IDs

• PubChem SID: 164255641
• PubChem CID: 1756035

CALCULATED PROPERTIES

• Acid pKa: 2.8814204
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.22679296
• LogD (pH = 7.4): -1.144549
• Log P: 2.3425379
• Molar Refractivity: 91.2144 cm^3
• Polarizability: 35.239773 Å^3
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds