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

• ChemBase ID: 191528
• Molecular Formular: C17H21NO6
• Molecular Mass: 335.35174
• Monoisotopic Mass: 335.1368874
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)OC)OC)CCCO)O)C(=O)C
• Canonical SMILES: OCCCN1C(c2ccc(c(c2)OC)OC)C(=C(C1=O)O)C(=O)C
• InChI: InChI=1S/C17H21NO6/c1-10(20)14-15(18(7-4-8-19)17(22)16(14)21)11-5-6-12(23-2)13(9-11)24-3/h5-6,9,15,19,21H,4,7-8H2,1-3H3
• InChIKey: OBNOKSXNVHPTQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247438
• PubChem CID: 3358643

CALCULATED PROPERTIES

• Acid pKa: 6.8747544
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.13537462
• LogD (pH = 7.4): -0.75564545
• Log P: -0.11742519
• Molar Refractivity: 87.9785 cm^3
• Polarizability: 33.55681 Å^3
• Polar Surface Area: 96.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds