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

• ChemBase ID: 191967
• Molecular Formular: C21H21NO5
• Molecular Mass: 367.39514
• Monoisotopic Mass: 367.14197278
• SMILES: C1(=C(C(=O)N(C1c1ccc(cc1)O)CCCOC)O)C(=O)c1ccccc1
• Canonical SMILES: COCCCN1C(c2ccc(cc2)O)C(=C(C1=O)O)C(=O)c1ccccc1
• InChI: InChI=1S/C21H21NO5/c1-27-13-5-12-22-18(14-8-10-16(23)11-9-14)17(20(25)21(22)26)19(24)15-6-3-2-4-7-15/h2-4,6-11,18,23,25H,5,12-13H2,1H3
• InChIKey: CAYCZMKHAALMQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247877
• PubChem CID: 5767995

CALCULATED PROPERTIES

• Acid pKa: 6.888771
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9447033
• LogD (pH = 7.4): 1.331928
• Log P: 1.962092
• Molar Refractivity: 102.0502 cm^3
• Polarizability: 38.708546 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