4-{[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]methyl}-5-methylfuran-2-carboxylic acid

• ChemBase ID: 187690
• Molecular Formular: C25H22O6
• Molecular Mass: 418.43858
• Monoisotopic Mass: 418.14163842
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1cc(oc1C)C(=O)O)C)Cc1ccccc1
• Canonical SMILES: O=c1oc2c(C)c(OCc3cc(oc3C)C(=O)O)ccc2c(c1Cc1ccccc1)C
• InChI: InChI=1S/C25H22O6/c1-14-19-9-10-21(29-13-18-12-22(24(26)27)30-16(18)3)15(2)23(19)31-25(28)20(14)11-17-7-5-4-6-8-17/h4-10,12H,11,13H2,1-3H3,(H,26,27)
• InChIKey: HKRDZMUHEKIBNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]methyl}-5-methylfuran-2-carboxylic acid
• IUPAC Traditional name: 4-{[(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]methyl}-5-methylfuran-2-carboxylic acid

Database IDs

• PubChem SID: 164243600
• PubChem CID: 1765331

CALCULATED PROPERTIES

• Acid pKa: 3.1544893
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7343662
• LogD (pH = 7.4): 1.6011811
• Log P: 5.0542912
• Molar Refractivity: 115.7975 cm^3
• Polarizability: 43.822197 Å^3
• Polar Surface Area: 85.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds