4-acetyl-3-hydroxy-1-(2-methoxyethyl)-5-[4-(propan-2-yl)phenyl]-2,5-dihydro-1H-pyrrol-2-one

• ChemBase ID: 191758
• Molecular Formular: C18H23NO4
• Molecular Mass: 317.37952
• Monoisotopic Mass: 317.16270822
• SMILES: C1(=C(C(=O)N(C1c1ccc(cc1)C(C)C)CCOC)O)C(=O)C
• Canonical SMILES: COCCN1C(c2ccc(cc2)C(C)C)C(=C(C1=O)O)C(=O)C
• InChI: InChI=1S/C18H23NO4/c1-11(2)13-5-7-14(8-6-13)16-15(12(3)20)17(21)18(22)19(16)9-10-23-4/h5-8,11,16,21H,9-10H2,1-4H3
• InChIKey: KIVDNNDGISUGKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-3-hydroxy-1-(2-methoxyethyl)-5-[4-(propan-2-yl)phenyl]-2,5-dihydro-1H-pyrrol-2-one
• IUPAC Traditional name: 4-acetyl-3-hydroxy-5-(4-isopropylphenyl)-1-(2-methoxyethyl)-5H-pyrrol-2-one

Database IDs

• PubChem SID: 164247668
• PubChem CID: 3146721

CALCULATED PROPERTIES

• Acid pKa: 7.2838383
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0190084
• LogD (pH = 7.4): 1.6632768
• Log P: 2.0260932
• Molar Refractivity: 89.1287 cm^3
• Polarizability: 33.974865 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds