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

• ChemBase ID: 192043
• Molecular Formular: C15H17NO5
• Molecular Mass: 291.29918
• Monoisotopic Mass: 291.11067265
• SMILES: C1(=C(C(=O)N(C1c1c(cc(cc1)OC)OC)C)O)C(=O)C
• Canonical SMILES: COc1cc(OC)ccc1C1N(C)C(=O)C(=C1C(=O)C)O
• InChI: InChI=1S/C15H17NO5/c1-8(17)12-13(16(2)15(19)14(12)18)10-6-5-9(20-3)7-11(10)21-4/h5-7,13,18H,1-4H3
• InChIKey: DKOKZMUXKPIHKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247953
• PubChem CID: 2868052

CALCULATED PROPERTIES

• Acid pKa: 6.839558
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.49329057
• LogD (pH = 7.4): -0.15281953
• Log P: 0.51271707
• Molar Refractivity: 76.8208 cm^3
• Polarizability: 29.233397 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds