2-[4-(6-methoxy-2-oxo-2H-chromen-3-yl)phenoxy]acetic acid

• ChemBase ID: 122711
• Molecular Formular: C18H14O6
• Molecular Mass: 326.30016
• Monoisotopic Mass: 326.07903817
• SMILES: c1(c(=O)oc2c(c1)cc(cc2)OC)c1ccc(OCC(=O)O)cc1
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)o2)c1ccc(cc1)OCC(=O)O
• InChI: InChI=1S/C18H14O6/c1-22-14-6-7-16-12(8-14)9-15(18(21)24-16)11-2-4-13(5-3-11)23-10-17(19)20/h2-9H,10H2,1H3,(H,19,20)
• InChIKey: PJNXNSAKKISDBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(6-methoxy-2-oxo-2H-chromen-3-yl)phenoxy]acetic acid
• IUPAC Traditional name: 4-(6-methoxy-2-oxochromen-3-yl)phenoxyacetic acid
• Synonyms: 2-(4-(6-methoxy-2-oxo-2H-chromen-3-yl)phenoxy)acetic acid

Database IDs

• PubChem SID: 162217064
• PubChem CID: 17571644

CALCULATED PROPERTIES

• Acid pKa: 3.1560042
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.29557815
• LogD (pH = 7.4): -0.8387776
• Log P: 2.6140883
• Molar Refractivity: 85.0117 cm^3
• Polarizability: 32.78001 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true