methyl 4-{7-methyl-2,5-dioxo-2H,3H,4H,5H,6H-pyrano[3,2-c]pyridin-4-yl}benzoate

• ChemBase ID: 227659
• Molecular Formular: C17H15NO5
• Molecular Mass: 313.3047
• Monoisotopic Mass: 313.09502259
• SMILES: c12c(cc([nH]c1=O)C)OC(=O)CC2c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C1CC(=O)Oc2c1c(=O)[nH]c(c2)C
• InChI: InChI=1S/C17H15NO5/c1-9-7-13-15(16(20)18-9)12(8-14(19)23-13)10-3-5-11(6-4-10)17(21)22-2/h3-7,12H,8H2,1-2H3,(H,18,20)
• InChIKey: WQJHTWMREUGZRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283569
• PubChem CID: 71754784

CALCULATED PROPERTIES

• Acid pKa: 10.916376
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3428377
• LogD (pH = 7.4): 1.3427219
• Log P: 1.3428391
• Molar Refractivity: 84.1579 cm^3
• Polarizability: 31.397505 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds