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

• ChemBase ID: 192438
• Molecular Formular: C19H18N2O5
• Molecular Mass: 354.35662
• Monoisotopic Mass: 354.12157169
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)O)OC)Cc1cnccc1)O)C(=O)C
• Canonical SMILES: COc1cc(ccc1O)C1N(Cc2cccnc2)C(=O)C(=C1C(=O)C)O
• InChI: InChI=1S/C19H18N2O5/c1-11(22)16-17(13-5-6-14(23)15(8-13)26-2)21(19(25)18(16)24)10-12-4-3-7-20-9-12/h3-9,17,23-24H,10H2,1-2H3
• InChIKey: WKOXXIPBHZBCKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248348
• PubChem CID: 3141393

CALCULATED PROPERTIES

• Acid pKa: 6.66384
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.76845676
• LogD (pH = 7.4): 0.053094283
• Log P: 0.7584862
• Molar Refractivity: 94.7942 cm^3
• Polarizability: 35.999073 Å^3
• Polar Surface Area: 99.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds