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

• ChemBase ID: 119818
• Molecular Formular: C18H14O6
• Molecular Mass: 326.30016
• Monoisotopic Mass: 326.07903817
• SMILES: c1(=O)c(cc2c(o1)cc(OCC(=O)O)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc2ccc(cc2oc1=O)OCC(=O)O
• InChI: InChI=1S/C18H14O6/c1-22-13-5-2-11(3-6-13)15-8-12-4-7-14(23-10-17(19)20)9-16(12)24-18(15)21/h2-9H,10H2,1H3,(H,19,20)
• InChIKey: FBFATUHSFXQVJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162108004
• PubChem CID: 1424931

CALCULATED PROPERTIES

• Acid pKa: 3.0188856
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.16875438
• LogD (pH = 7.4): -0.8582188
• Log P: 2.6140883
• Molar Refractivity: 85.0117 cm^3
• Polarizability: 32.780113 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