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

• ChemBase ID: 187234
• Molecular Formular: C23H18O6
• Molecular Mass: 390.38542
• Monoisotopic Mass: 390.1103383
• SMILES: c12c(c(cc(=O)o1)c1ccccc1)ccc(c2C)OCc1cc(oc1C)C(=O)O
• Canonical SMILES: O=c1oc2c(C)c(OCc3cc(oc3C)C(=O)O)ccc2c(c1)c1ccccc1
• InChI: InChI=1S/C23H18O6/c1-13-19(27-12-16-10-20(23(25)26)28-14(16)2)9-8-17-18(11-21(24)29-22(13)17)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,25,26)
• InChIKey: XQJGEJVSJJJWJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243144
• PubChem CID: 1313063

CALCULATED PROPERTIES

• Acid pKa: 3.1544893
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.894247
• LogD (pH = 7.4): 0.76106197
• Log P: 4.2141724
• Molar Refractivity: 116.0151 cm^3
• Polarizability: 40.140583 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