5-({[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}methyl)furan-2-carboxylic acid

• ChemBase ID: 222980
• Molecular Formular: C23H18O7
• Molecular Mass: 406.38482
• Monoisotopic Mass: 406.10525292
• SMILES: c12c(c(cc(=O)o1)c1ccc(cc1)OC)ccc(c2C)OCc1oc(C(=O)O)cc1
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C23H18O7/c1-13-19(28-12-16-7-9-20(29-16)23(25)26)10-8-17-18(11-21(24)30-22(13)17)14-3-5-15(27-2)6-4-14/h3-11H,12H2,1-2H3,(H,25,26)
• InChIKey: DRQAFOAAGLOFAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}methyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-({[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxy}methyl)furan-2-carboxylic acid

Database IDs

• PubChem SID: 164278890
• PubChem CID: 45490617

CALCULATED PROPERTIES

• Acid pKa: 3.1123633
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4177798
• LogD (pH = 7.4): 0.3173091
• Log P: 3.7769408
• Molar Refractivity: 117.2061 cm^3
• Polarizability: 40.917164 Å^3
• Polar Surface Area: 95.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds