3-hydroxy-1-(3-hydroxypropyl)-4-(4-methoxybenzoyl)-5-phenyl-2,5-dihydro-1H-pyrrol-2-one

• ChemBase ID: 191380
• Molecular Formular: C21H21NO5
• Molecular Mass: 367.39514
• Monoisotopic Mass: 367.14197278
• SMILES: C1(=C(C(=O)N(C1c1ccccc1)CCCO)O)C(=O)c1ccc(cc1)OC
• Canonical SMILES: OCCCN1C(c2ccccc2)C(=C(C1=O)O)C(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C21H21NO5/c1-27-16-10-8-15(9-11-16)19(24)17-18(14-6-3-2-4-7-14)22(12-5-13-23)21(26)20(17)25/h2-4,6-11,18,23,25H,5,12-13H2,1H3
• InChIKey: BSYGDHMKMNVSIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247290
• PubChem CID: 5349131

CALCULATED PROPERTIES

• Acid pKa: 6.8887296
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4474707
• LogD (pH = 7.4): 0.8373528
• Log P: 1.4648596
• Molar Refractivity: 101.7813 cm^3
• Polarizability: 38.70757 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