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

• ChemBase ID: 187688
• Molecular Formular: C22H16O6
• Molecular Mass: 376.35884
• Monoisotopic Mass: 376.09468823
• SMILES: c1(c2c(oc(=O)c1)cc(OCc1cc(oc1C)C(=O)O)cc2)c1ccccc1
• Canonical SMILES: O=c1oc2cc(OCc3cc(oc3C)C(=O)O)ccc2c(c1)c1ccccc1
• InChI: InChI=1S/C22H16O6/c1-13-15(9-20(27-13)22(24)25)12-26-16-7-8-17-18(14-5-3-2-4-6-14)11-21(23)28-19(17)10-16/h2-11H,12H2,1H3,(H,24,25)
• InChIKey: HEGBJLYFFFHNEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243598
• PubChem CID: 1311652

CALCULATED PROPERTIES

• Acid pKa: 3.1544893
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3808258
• LogD (pH = 7.4): 0.24764055
• Log P: 3.7007508
• Molar Refractivity: 110.9739 cm^3
• Polarizability: 38.377922 Å^3
• Polar Surface Area: 85.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds