4-acetyl-1-butyl-5-(3,4-dimethoxyphenyl)-3-hydroxy-2,5-dihydro-1H-pyrrol-2-one

• ChemBase ID: 192692
• Molecular Formular: C18H23NO5
• Molecular Mass: 333.37892
• Monoisotopic Mass: 333.15762284
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)OC)OC)CCCC)O)C(=O)C
• Canonical SMILES: CCCCN1C(c2ccc(c(c2)OC)OC)C(=C(C1=O)O)C(=O)C
• InChI: InChI=1S/C18H23NO5/c1-5-6-9-19-16(15(11(2)20)17(21)18(19)22)12-7-8-13(23-3)14(10-12)24-4/h7-8,10,16,21H,5-6,9H2,1-4H3
• InChIKey: LQRHLYPPOVBMIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248602
• PubChem CID: 2888914

CALCULATED PROPERTIES

• Acid pKa: 6.994325
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8229191
• LogD (pH = 7.4): 1.287331
• Log P: 1.8366162
• Molar Refractivity: 90.6944 cm^3
• Polarizability: 34.73406 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds