1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-hydroxyphenyl)amino]-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 221926
• Molecular Formular: C20H20N2O5
• Molecular Mass: 368.3832
• Monoisotopic Mass: 368.13722175
• SMILES: N1(C(=O)C(=CC1=O)Nc1ccc(cc1)O)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCN1C(=O)C=C(C1=O)Nc1ccc(cc1)O
• InChI: InChI=1S/C20H20N2O5/c1-26-17-8-3-13(11-18(17)27-2)9-10-22-19(24)12-16(20(22)25)21-14-4-6-15(23)7-5-14/h3-8,11-12,21,23H,9-10H2,1-2H3
• InChIKey: YUAPEMFTBGIJDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-hydroxyphenyl)amino]-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-hydroxyphenyl)amino]pyrrole-2,5-dione

Database IDs

• PubChem SID: 164277836
• PubChem CID: 16647964

CALCULATED PROPERTIES

• Acid pKa: 10.376844
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8976381
• LogD (pH = 7.4): 1.8971901
• Log P: 1.8976438
• Molar Refractivity: 102.4809 cm^3
• Polarizability: 38.082417 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds