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

• ChemBase ID: 187797
• Molecular Formular: C24H20O6
• Molecular Mass: 404.412
• Monoisotopic Mass: 404.12598836
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1cc(oc1C)C(=O)O)Cc1ccccc1
• Canonical SMILES: O=c1oc2cc(OCc3cc(oc3C)C(=O)O)ccc2c(c1Cc1ccccc1)C
• InChI: InChI=1S/C24H20O6/c1-14-19-9-8-18(28-13-17-11-22(23(25)26)29-15(17)2)12-21(19)30-24(27)20(14)10-16-6-4-3-5-7-16/h3-9,11-12H,10,13H2,1-2H3,(H,25,26)
• InChIKey: VDOMKYBVAKUUQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243707
• PubChem CID: 1187307

CALCULATED PROPERTIES

• Acid pKa: 3.1544893
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.220945
• LogD (pH = 7.4): 1.0877597
• Log P: 4.54087
• Molar Refractivity: 110.7563 cm^3
• Polarizability: 42.058395 Å^3
• Polar Surface Area: 85.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds