4-acetyl-1-benzyl-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-2,5-dihydro-1H-pyrrol-2-one

• ChemBase ID: 190463
• Molecular Formular: C20H19NO5
• Molecular Mass: 353.36856
• Monoisotopic Mass: 353.12632271
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)O)OC)Cc1ccccc1)O)C(=O)C
• Canonical SMILES: COc1cc(ccc1O)C1N(Cc2ccccc2)C(=O)C(=C1C(=O)C)O
• InChI: InChI=1S/C20H19NO5/c1-12(22)17-18(14-8-9-15(23)16(10-14)26-2)21(20(25)19(17)24)11-13-6-4-3-5-7-13/h3-10,18,23-24H,11H2,1-2H3
• InChIKey: ABQMACZUPRQPCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246373
• PubChem CID: 3667990

CALCULATED PROPERTIES

• Acid pKa: 6.88766
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.073866
• LogD (pH = 7.4): 1.4619929
• Log P: 2.0912962
• Molar Refractivity: 96.9511 cm^3
• Polarizability: 36.874786 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds