3-(5-{7-methyl-2,5-dioxo-2H,3H,4H,5H,6H-pyrano[3,2-c]pyridin-4-yl}furan-2-yl)benzoic acid

• ChemBase ID: 227911
• Molecular Formular: C20H15NO6
• Molecular Mass: 365.3362
• Monoisotopic Mass: 365.08993721
• SMILES: c12c(cc([nH]c1=O)C)OC(=O)CC2c1oc(cc1)c1cc(C(=O)O)ccc1
• Canonical SMILES: O=C1Oc2cc(C)[nH]c(=O)c2C(C1)c1ccc(o1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C20H15NO6/c1-10-7-16-18(19(23)21-10)13(9-17(22)27-16)15-6-5-14(26-15)11-3-2-4-12(8-11)20(24)25/h2-8,13H,9H2,1H3,(H,21,23)(H,24,25)
• InChIKey: HIOOLBZEZBBRLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-{7-methyl-2,5-dioxo-2H,3H,4H,5H,6H-pyrano[3,2-c]pyridin-4-yl}furan-2-yl)benzoic acid
• IUPAC Traditional name: 3-(5-{7-methyl-2,5-dioxo-3H,4H,6H-pyrano[3,2-c]pyridin-4-yl}furan-2-yl)benzoic acid

Database IDs

• PubChem SID: 164283821
• PubChem CID: 71755030

CALCULATED PROPERTIES

• Acid pKa: 3.9463463
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.014594672
• LogD (pH = 7.4): -1.642722
• Log P: 1.5464644
• Molar Refractivity: 96.8704 cm^3
• Polarizability: 37.10144 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds