methyl 2-(4-{7,7-dimethyl-2,5-dioxo-1H,2H,3H,4H,5H,7H-furo[3,4-b]pyridin-4-yl}-2-methoxyphenoxy)acetate

• ChemBase ID: 226285
• Molecular Formular: C19H21NO7
• Molecular Mass: 375.37254
• Monoisotopic Mass: 375.13180202
• SMILES: C12=C(C(OC1=O)(C)C)NC(=O)CC2c1cc(c(OCC(=O)OC)cc1)OC
• Canonical SMILES: COC(=O)COc1ccc(cc1OC)C1CC(=O)NC2=C1C(=O)OC2(C)C
• InChI: InChI=1S/C19H21NO7/c1-19(2)17-16(18(23)27-19)11(8-14(21)20-17)10-5-6-12(13(7-10)24-3)26-9-15(22)25-4/h5-7,11H,8-9H2,1-4H3,(H,20,21)
• InChIKey: SZQDNNYHXURLGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282195
• PubChem CID: 71692240

CALCULATED PROPERTIES

• Acid pKa: 12.503878
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6617357
• LogD (pH = 7.4): 0.66173273
• Log P: 0.6617358
• Molar Refractivity: 94.3025 cm^3
• Polarizability: 36.768234 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds