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

• ChemBase ID: 190670
• Molecular Formular: C18H14O6
• Molecular Mass: 326.30016
• Monoisotopic Mass: 326.07903817
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)O)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OCC(=O)O
• InChI: InChI=1S/C18H14O6/c1-22-12-4-2-11(3-5-12)15-9-18(21)24-16-8-13(6-7-14(15)16)23-10-17(19)20/h2-9H,10H2,1H3,(H,19,20)
• InChIKey: NUTMHEAEZNXRSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246580
• PubChem CID: 905148

CALCULATED PROPERTIES

• Acid pKa: 2.9995031
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.083830126
• LogD (pH = 7.4): -1.095452
• Log P: 2.379199
• Molar Refractivity: 94.1123 cm^3
• Polarizability: 32.70901 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