4-benzoyl-3-hydroxy-5-(3-hydroxyphenyl)-1-(2-methoxyethyl)-2,5-dihydro-1H-pyrrol-2-one

• ChemBase ID: 193432
• Molecular Formular: C20H19NO5
• Molecular Mass: 353.36856
• Monoisotopic Mass: 353.12632271
• SMILES: C1(=C(C(=O)N(C1c1cc(O)ccc1)CCOC)O)C(=O)c1ccccc1
• Canonical SMILES: COCCN1C(c2cccc(c2)O)C(=C(C1=O)O)C(=O)c1ccccc1
• InChI: InChI=1S/C20H19NO5/c1-26-11-10-21-17(14-8-5-9-15(22)12-14)16(19(24)20(21)25)18(23)13-6-3-2-4-7-13/h2-9,12,17,22,24H,10-11H2,1H3
• InChIKey: XMQTYHSIIGHGAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249342
• PubChem CID: 5734858

CALCULATED PROPERTIES

• Acid pKa: 6.83309
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8824197
• LogD (pH = 7.4): 1.2281879
• Log P: 1.9021323
• Molar Refractivity: 97.1848 cm^3
• Polarizability: 36.871082 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds