4-[(7-methoxy-2-methyl-4-oxo-4H-chromen-3-yl)oxy]benzoic acid

• ChemBase ID: 223078
• Molecular Formular: C18H14O6
• Molecular Mass: 326.30016
• Monoisotopic Mass: 326.07903817
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)OC)Oc1ccc(C(=O)O)cc1
• Canonical SMILES: COc1ccc2c(c1)oc(c(c2=O)Oc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C18H14O6/c1-10-17(24-12-5-3-11(4-6-12)18(20)21)16(19)14-8-7-13(22-2)9-15(14)23-10/h3-9H,1-2H3,(H,20,21)
• InChIKey: XGWJEAWRFNRTSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(7-methoxy-2-methyl-4-oxo-4H-chromen-3-yl)oxy]benzoic acid
• IUPAC Traditional name: 4-[(7-methoxy-2-methyl-4-oxochromen-3-yl)oxy]benzoic acid

Database IDs

• PubChem SID: 164278988
• PubChem CID: 24280363

CALCULATED PROPERTIES

• Acid pKa: 4.283722
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6886984
• LogD (pH = 7.4): -0.046291657
• Log P: 2.928493
• Molar Refractivity: 87.0539 cm^3
• Polarizability: 32.600037 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds