4-acetyl-5-(2,5-dimethoxyphenyl)-3-hydroxy-1-(pyridin-3-ylmethyl)-2,5-dihydro-1H-pyrrol-2-one

• ChemBase ID: 191533
• Molecular Formular: C20H20N2O5
• Molecular Mass: 368.3832
• Monoisotopic Mass: 368.13722175
• SMILES: C1(=C(C(=O)N(C1c1c(ccc(c1)OC)OC)Cc1cnccc1)O)C(=O)C
• Canonical SMILES: COc1ccc(c(c1)C1C(=C(C(=O)N1Cc1cccnc1)O)C(=O)C)OC
• InChI: InChI=1S/C20H20N2O5/c1-12(23)17-18(15-9-14(26-2)6-7-16(15)27-3)22(20(25)19(17)24)11-13-5-4-8-21-10-13/h4-10,18,24H,11H2,1-3H3
• InChIKey: RJAZDYVCKDXATO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-5-(2,5-dimethoxyphenyl)-3-hydroxy-1-(pyridin-3-ylmethyl)-2,5-dihydro-1H-pyrrol-2-one
• IUPAC Traditional name: 4-acetyl-5-(2,5-dimethoxyphenyl)-3-hydroxy-1-(pyridin-3-ylmethyl)-5H-pyrrol-2-one

Database IDs

• PubChem SID: 164247443
• PubChem CID: 645321

CALCULATED PROPERTIES

• Acid pKa: 6.697909
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9169763
• LogD (pH = 7.4): 0.22963487
• Log P: 0.9109412
• Molar Refractivity: 99.2765 cm^3
• Polarizability: 37.901257 Å^3
• Polar Surface Area: 88.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds