4-[4-methoxy-3-(2-methylpropoxy)phenyl]-7,7-dimethyl-1H,2H,3H,4H,5H,7H-furo[3,4-b]pyridine-2,5-dione

• ChemBase ID: 225940
• Molecular Formular: C20H25NO5
• Molecular Mass: 359.4162
• Monoisotopic Mass: 359.17327291
• SMILES: C12=C(C(OC1=O)(C)C)NC(=O)CC2c1cc(OCC(C)C)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(C)C)C1CC(=O)NC2=C1C(=O)OC2(C)C
• InChI: InChI=1S/C20H25NO5/c1-11(2)10-25-15-8-12(6-7-14(15)24-5)13-9-16(22)21-18-17(13)19(23)26-20(18,3)4/h6-8,11,13H,9-10H2,1-5H3,(H,21,22)
• InChIKey: ALRPYKDLOCXBLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-methoxy-3-(2-methylpropoxy)phenyl]-7,7-dimethyl-1H,2H,3H,4H,5H,7H-furo[3,4-b]pyridine-2,5-dione
• IUPAC Traditional name: 4-[4-methoxy-3-(2-methylpropoxy)phenyl]-7,7-dimethyl-1H,3H,4H-furo[3,4-b]pyridine-2,5-dione

Database IDs

• PubChem SID: 164281850
• PubChem CID: 71691939

CALCULATED PROPERTIES

• Acid pKa: 12.503878
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2821615
• LogD (pH = 7.4): 2.2821586
• Log P: 2.2821615
• Molar Refractivity: 97.193 cm^3
• Polarizability: 37.757896 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds