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

• ChemBase ID: 187615
• Molecular Formular: C22H16O6
• Molecular Mass: 376.35884
• Monoisotopic Mass: 376.09468823
• SMILES: c12c(c(cc(=O)o1)c1ccccc1)ccc(c2C)OCc1oc(C(=O)O)cc1
• Canonical SMILES: O=c1oc2c(C)c(OCc3ccc(o3)C(=O)O)ccc2c(c1)c1ccccc1
• InChI: InChI=1S/C22H16O6/c1-13-18(26-12-15-7-9-19(27-15)22(24)25)10-8-16-17(11-20(23)28-21(13)16)14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,24,25)
• InChIKey: KKWJAVLPKUAQOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243525
• PubChem CID: 1321728

CALCULATED PROPERTIES

• Acid pKa: 3.1123633
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5754511
• LogD (pH = 7.4): 0.47498038
• Log P: 3.934612
• Molar Refractivity: 110.7429 cm^3
• Polarizability: 38.37957 Å^3
• Polar Surface Area: 85.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds