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

• ChemBase ID: 192200
• Molecular Formular: C18H16N2O4
• Molecular Mass: 324.33064
• Monoisotopic Mass: 324.111007
• SMILES: C1(=C(C(=O)N(C1c1ccc(cc1)O)Cc1cnccc1)O)C(=O)C
• Canonical SMILES: Oc1ccc(cc1)C1N(Cc2cccnc2)C(=O)C(=C1C(=O)C)O
• InChI: InChI=1S/C18H16N2O4/c1-11(21)15-16(13-4-6-14(22)7-5-13)20(18(24)17(15)23)10-12-3-2-8-19-9-12/h2-9,16,22-23H,10H2,1H3
• InChIKey: FNTCWPJIMZGGJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248110
• PubChem CID: 3141399

CALCULATED PROPERTIES

• Acid pKa: 6.752877
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.93167704
• LogD (pH = 7.4): 0.28420553
• Log P: 0.93133867
• Molar Refractivity: 88.331 cm^3
• Polarizability: 33.460423 Å^3
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds