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

• ChemBase ID: 192622
• Molecular Formular: C14H15NO5
• Molecular Mass: 277.2726
• Monoisotopic Mass: 277.09502259
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)O)OC)C)O)C(=O)C
• Canonical SMILES: COc1cc(ccc1O)C1N(C)C(=O)C(=C1C(=O)C)O
• InChI: InChI=1S/C14H15NO5/c1-7(16)11-12(15(2)14(19)13(11)18)8-4-5-9(17)10(6-8)20-3/h4-6,12,17-18H,1-3H3
• InChIKey: IOOKJMQJRQKTAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248532
• PubChem CID: 3407905

CALCULATED PROPERTIES

• Acid pKa: 6.791884
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3451971
• LogD (pH = 7.4): -0.33751008
• Log P: 0.36682302
• Molar Refractivity: 72.3385 cm^3
• Polarizability: 27.336027 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds