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

• ChemBase ID: 191122
• Molecular Formular: C24H18O6
• Molecular Mass: 402.39612
• Monoisotopic Mass: 402.1103383
• SMILES: c1(c2c(oc(=O)c1)cc(OCc1ccc(C(=O)O)cc1)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C24H18O6/c1-28-18-8-6-16(7-9-18)21-13-23(25)30-22-12-19(10-11-20(21)22)29-14-15-2-4-17(5-3-15)24(26)27/h2-13H,14H2,1H3,(H,26,27)
• InChIKey: TVVKZMQXHWEDNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247032
• PubChem CID: 1761977

CALCULATED PROPERTIES

• Acid pKa: 4.0630126
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8341854
• LogD (pH = 7.4): 1.1614516
• Log P: 4.283272
• Molar Refractivity: 119.8965 cm^3
• Polarizability: 42.234173 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds