4-acetyl-3-hydroxy-5-phenyl-2,5-dihydro-1H-pyrrol-2-one

• ChemBase ID: 192193
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: C1(=C(C(=O)NC1c1ccccc1)O)C(=O)C
• Canonical SMILES: CC(=O)C1=C(O)C(=O)NC1c1ccccc1
• InChI: InChI=1S/C12H11NO3/c1-7(14)9-10(13-12(16)11(9)15)8-5-3-2-4-6-8/h2-6,10,15H,1H3,(H,13,16)
• InChIKey: RHWBEJLEOZOCQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-3-hydroxy-5-phenyl-2,5-dihydro-1H-pyrrol-2-one
• IUPAC Traditional name: 4-acetyl-3-hydroxy-5-phenyl-1,5-dihydropyrrol-2-one

Database IDs

• PubChem SID: 164248103
• PubChem CID: 2891049

CALCULATED PROPERTIES

• Acid pKa: 7.1912165
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5956321
• LogD (pH = 7.4): 0.18674907
• Log P: 0.6043835
• Molar Refractivity: 58.9977 cm^3
• Polarizability: 22.318586 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds