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

• ChemBase ID: 187790
• Molecular Formular: C18H16O6
• Molecular Mass: 328.31604
• Monoisotopic Mass: 328.09468823
• SMILES: c1(oc(c(c1)COc1cc2oc(=O)cc(c2cc1)CC)C)C(=O)O
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OCc1cc(oc1C)C(=O)O
• InChI: InChI=1S/C18H16O6/c1-3-11-7-17(19)24-15-8-13(4-5-14(11)15)22-9-12-6-16(18(20)21)23-10(12)2/h4-8H,3,9H2,1-2H3,(H,20,21)
• InChIKey: AKGWAINBAUTECY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243700
• PubChem CID: 751252

CALCULATED PROPERTIES

• Acid pKa: 3.1544893
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6915904
• LogD (pH = 7.4): -0.44159475
• Log P: 3.0115156
• Molar Refractivity: 86.3042 cm^3
• Polarizability: 32.51418 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