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

• ChemBase ID: 187765
• Molecular Formular: C17H14O6
• Molecular Mass: 314.28946
• Monoisotopic Mass: 314.07903817
• SMILES: c12oc(=O)cc(c1ccc(c2)OCc1oc(C(=O)O)cc1)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C17H14O6/c1-2-10-7-16(18)23-15-8-11(3-5-13(10)15)21-9-12-4-6-14(22-12)17(19)20/h3-8H,2,9H2,1H3,(H,19,20)
• InChIKey: FKVXJHHQXPZHBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243675
• PubChem CID: 705665

CALCULATED PROPERTIES

• Acid pKa: 3.1123633
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37279442
• LogD (pH = 7.4): -0.72767633
• Log P: 2.7319555
• Molar Refractivity: 81.032 cm^3
• Polarizability: 30.757751 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