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

• ChemBase ID: 226321
• Molecular Formular: C19H23NO5
• Molecular Mass: 345.38962
• Monoisotopic Mass: 345.15762284
• SMILES: C12=C(C(OC1=O)(C)C)NC(=O)CC2c1cc(OC(C)C)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC(C)C)C1CC(=O)NC2=C1C(=O)OC2(C)C
• InChI: InChI=1S/C19H23NO5/c1-10(2)24-14-8-11(6-7-13(14)23-5)12-9-15(21)20-17-16(12)18(22)25-19(17,3)4/h6-8,10,12H,9H2,1-5H3,(H,20,21)
• InChIKey: DGOZDXJXDGBEEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282231
• PubChem CID: 71692269

CALCULATED PROPERTIES

• Acid pKa: 12.503878
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8112413
• LogD (pH = 7.4): 1.8112383
• Log P: 1.8112414
• Molar Refractivity: 92.6162 cm^3
• Polarizability: 35.92218 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds