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

• ChemBase ID: 187737
• Molecular Formular: C18H16O6
• Molecular Mass: 328.31604
• Monoisotopic Mass: 328.09468823
• SMILES: c12oc(=O)cc(c1ccc(c2)OCc1oc(C(=O)O)cc1)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C18H16O6/c1-2-3-11-8-17(19)24-16-9-12(4-6-14(11)16)22-10-13-5-7-15(23-13)18(20)21/h4-9H,2-3,10H2,1H3,(H,20,21)
• InChIKey: BWFBOGJOAIHDFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243647
• PubChem CID: 808017

CALCULATED PROPERTIES

• Acid pKa: 3.1123633
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8173631
• LogD (pH = 7.4): -0.28310764
• Log P: 3.1765242
• Molar Refractivity: 85.633 cm^3
• Polarizability: 32.58762 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