2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}propanoic acid

• ChemBase ID: 191265
• Molecular Formular: C20H18O6
• Molecular Mass: 354.35332
• Monoisotopic Mass: 354.1103383
• SMILES: c12c(c(cc(=O)o2)c2ccc(cc2)OC)ccc(c1C)OC(C(=O)O)C
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OC(C(=O)O)C
• InChI: InChI=1S/C20H18O6/c1-11-17(25-12(2)20(22)23)9-8-15-16(10-18(21)26-19(11)15)13-4-6-14(24-3)7-5-13/h4-10,12H,1-3H3,(H,22,23)
• InChIKey: YWJDOKHHRVZPLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}propanoic acid
• IUPAC Traditional name: 2-{[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxy}propanoic acid

Database IDs

• PubChem SID: 164247175
• PubChem CID: 3782844

CALCULATED PROPERTIES

• Acid pKa: 3.1982763
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1824726
• LogD (pH = 7.4): 0.01563895
• Log P: 3.4613845
• Molar Refractivity: 103.6474 cm^3
• Polarizability: 36.30434 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds