4-(5-{7,7-dimethyl-2,5-dioxo-1H,2H,3H,4H,5H,7H-furo[3,4-b]pyridin-4-yl}furan-2-yl)benzoic acid

• ChemBase ID: 226291
• Molecular Formular: C20H17NO6
• Molecular Mass: 367.35208
• Monoisotopic Mass: 367.10558727
• SMILES: C12=C(C(OC1=O)(C)C)NC(=O)CC2c1oc(cc1)c1ccc(C(=O)O)cc1
• Canonical SMILES: O=C1CC(c2ccc(o2)c2ccc(cc2)C(=O)O)C2=C(N1)C(C)(C)OC2=O
• InChI: InChI=1S/C20H17NO6/c1-20(2)17-16(19(25)27-20)12(9-15(22)21-17)14-8-7-13(26-14)10-3-5-11(6-4-10)18(23)24/h3-8,12H,9H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: SPZFZOGMPKCMEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-{7,7-dimethyl-2,5-dioxo-1H,2H,3H,4H,5H,7H-furo[3,4-b]pyridin-4-yl}furan-2-yl)benzoic acid
• IUPAC Traditional name: 4-(5-{7,7-dimethyl-2,5-dioxo-1H,3H,4H-furo[3,4-b]pyridin-4-yl}furan-2-yl)benzoic acid

Database IDs

• PubChem SID: 164282201
• PubChem CID: 71692243

CALCULATED PROPERTIES

• Acid pKa: 3.8975487
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.047754847
• LogD (pH = 7.4): -1.6545558
• Log P: 1.5603032
• Molar Refractivity: 95.2602 cm^3
• Polarizability: 37.34821 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