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

• ChemBase ID: 226345
• Molecular Formular: C21H25NO5
• Molecular Mass: 371.4269
• Monoisotopic Mass: 371.17327291
• SMILES: C12=C(C(OC1=O)(C)C)NC(=O)CC2c1cc(OC2CCCC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCCC1)C1CC(=O)NC2=C1C(=O)OC2(C)C
• InChI: InChI=1S/C21H25NO5/c1-21(2)19-18(20(24)27-21)14(11-17(23)22-19)12-8-9-15(25-3)16(10-12)26-13-6-4-5-7-13/h8-10,13-14H,4-7,11H2,1-3H3,(H,22,23)
• InChIKey: XQQRSJPNOANAFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282255
• PubChem CID: 71692288

CALCULATED PROPERTIES

• Acid pKa: 12.503878
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3925602
• LogD (pH = 7.4): 2.3925571
• Log P: 2.3925602
• Molar Refractivity: 99.862 cm^3
• Polarizability: 38.873177 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