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

• ChemBase ID: 228201
• Molecular Formular: C18H17NO7
• Molecular Mass: 359.33008
• Monoisotopic Mass: 359.10050189
• SMILES: c12c(cc([nH]c1=O)C)OC(=O)CC2c1cc(c(OCC(=O)O)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCC(=O)O)C1CC(=O)Oc2c1c(=O)[nH]c(c2)C
• InChI: InChI=1S/C18H17NO7/c1-9-5-14-17(18(23)19-9)11(7-16(22)26-14)10-3-4-12(13(6-10)24-2)25-8-15(20)21/h3-6,11H,7-8H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: RSSHIOUDBZDNNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164284111
• PubChem CID: 71755316

CALCULATED PROPERTIES

• Acid pKa: 3.4973035
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4922655
• LogD (pH = 7.4): -2.8743033
• Log P: 0.50200295
• Molar Refractivity: 91.1436 cm^3
• Polarizability: 34.451912 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds