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

• ChemBase ID: 191826
• Molecular Formular: C17H21NO6
• Molecular Mass: 335.35174
• Monoisotopic Mass: 335.1368874
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)OC)OC)CCOC)O)C(=O)C
• Canonical SMILES: COCCN1C(=O)C(=C(C1c1ccc(c(c1)OC)OC)C(=O)C)O
• InChI: InChI=1S/C17H21NO6/c1-10(19)14-15(18(7-8-22-2)17(21)16(14)20)11-5-6-12(23-3)13(9-11)24-4/h5-6,9,15,20H,7-8H2,1-4H3
• InChIKey: PRCHFZRFFXGVHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247736
• PubChem CID: 652689

CALCULATED PROPERTIES

• Acid pKa: 6.864516
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.4473768
• LogD (pH = 7.4): -0.18037184
• Log P: 0.46574157
• Molar Refractivity: 87.8643 cm^3
• Polarizability: 33.626312 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds