4-{[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]methyl}benzoic acid

• ChemBase ID: 187616
• Molecular Formular: C19H16O5
• Molecular Mass: 324.32734
• Monoisotopic Mass: 324.09977361
• SMILES: c1(=O)c(c(c2c(o1)cc(OCc1ccc(C(=O)O)cc1)cc2)C)C
• Canonical SMILES: OC(=O)c1ccc(cc1)COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C19H16O5/c1-11-12(2)19(22)24-17-9-15(7-8-16(11)17)23-10-13-3-5-14(6-4-13)18(20)21/h3-9H,10H2,1-2H3,(H,20,21)
• InChIKey: JLRVZPQTERQQAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243526
• PubChem CID: 854095

CALCULATED PROPERTIES

• Acid pKa: 4.0630126
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2536032
• LogD (pH = 7.4): 0.5808694
• Log P: 3.7026894
• Molar Refractivity: 88.5197 cm^3
• Polarizability: 33.819267 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds