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

• ChemBase ID: 223077
• Molecular Formular: C19H18O6
• Molecular Mass: 342.34262
• Monoisotopic Mass: 342.1103383
• SMILES: c12oc(=O)cc(c1ccc(c2)OCc1oc(C(=O)O)cc1)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C19H18O6/c1-2-3-4-12-9-18(20)25-17-10-13(5-7-15(12)17)23-11-14-6-8-16(24-14)19(21)22/h5-10H,2-4,11H2,1H3,(H,21,22)
• InChIKey: DPVAVAAUHVKPBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278987
• PubChem CID: 45490677

CALCULATED PROPERTIES

• Polarizability: 34.419025 Å^3
• Polar Surface Area: 85.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 3.1123633
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2619318
• LogD (pH = 7.4): 0.16146103
• Log P: 3.6210928
• Molar Refractivity: 90.234 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds