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

• ChemBase ID: 192312
• Molecular Formular: C21H21NO5
• Molecular Mass: 367.39514
• Monoisotopic Mass: 367.14197278
• SMILES: C1(=C(C(=O)N(C1c1cc(O)ccc1)CCCOC)O)C(=O)c1ccccc1
• Canonical SMILES: COCCCN1C(c2cccc(c2)O)C(=C(C1=O)O)C(=O)c1ccccc1
• InChI: InChI=1S/C21H21NO5/c1-27-12-6-11-22-18(15-9-5-10-16(23)13-15)17(20(25)21(22)26)19(24)14-7-3-2-4-8-14/h2-5,7-10,13,18,23,25H,6,11-12H2,1H3
• InChIKey: MWYKLFIPOJMLFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248222
• PubChem CID: 5767996

CALCULATED PROPERTIES

• Acid pKa: 6.888692
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9446999
• LogD (pH = 7.4): 1.331318
• Log P: 1.962092
• Molar Refractivity: 102.0502 cm^3
• Polarizability: 38.708584 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds