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

• ChemBase ID: 226390
• Molecular Formular: C19H23NO4
• Molecular Mass: 329.39022
• Monoisotopic Mass: 329.16270822
• SMILES: C12=C(C(OC1=O)(C)C)NC(=O)CC2c1ccc(OCC(C)C)cc1
• Canonical SMILES: CC(COc1ccc(cc1)C1CC(=O)NC2=C1C(=O)OC2(C)C)C
• InChI: InChI=1S/C19H23NO4/c1-11(2)10-23-13-7-5-12(6-8-13)14-9-15(21)20-17-16(14)18(22)24-19(17,3)4/h5-8,11,14H,9-10H2,1-4H3,(H,20,21)
• InChIKey: DSLXPDXSKCEMCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282300
• PubChem CID: 71692331

CALCULATED PROPERTIES

• Acid pKa: 12.5038805
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4398327
• LogD (pH = 7.4): 2.4398298
• Log P: 2.439833
• Molar Refractivity: 90.7298 cm^3
• Polarizability: 35.224213 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds