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

• ChemBase ID: 187914
• Molecular Formular: C19H18O6
• Molecular Mass: 342.34262
• Monoisotopic Mass: 342.1103383
• SMILES: c1(oc(c(c1)COc1cc2oc(=O)cc(c2cc1)CCC)C)C(=O)O
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCc1cc(oc1C)C(=O)O
• InChI: InChI=1S/C19H18O6/c1-3-4-12-8-18(20)25-16-9-14(5-6-15(12)16)23-10-13-7-17(19(21)22)24-11(13)2/h5-9H,3-4,10H2,1-2H3,(H,21,22)
• InChIKey: OQBSCTPZFDQQEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243824
• PubChem CID: 808297

CALCULATED PROPERTIES

• Acid pKa: 3.1544893
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1361591
• LogD (pH = 7.4): 0.0029739144
• Log P: 3.4560843
• Molar Refractivity: 90.9052 cm^3
• Polarizability: 34.34523 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