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

• ChemBase ID: 225118
• Molecular Formular: C17H19NO5
• Molecular Mass: 317.33646
• Monoisotopic Mass: 317.12632271
• SMILES: C12=C(C(OC1=O)(C)C)NC(=O)CC2c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)C1CC(=O)NC2=C1C(=O)OC2(C)C
• InChI: InChI=1S/C17H19NO5/c1-17(2)15-14(16(20)23-17)10(8-13(19)18-15)9-5-6-11(21-3)12(7-9)22-4/h5-7,10H,8H2,1-4H3,(H,18,19)
• InChIKey: DYWVYGLQBFFOBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281028
• PubChem CID: 56698850

CALCULATED PROPERTIES

• Acid pKa: 12.503878
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0378584
• LogD (pH = 7.4): 1.0378554
• Log P: 1.0378584
• Molar Refractivity: 83.4488 cm^3
• Polarizability: 32.254578 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds