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

• ChemBase ID: 191277
• Molecular Formular: C22H23NO6
• Molecular Mass: 397.42112
• Monoisotopic Mass: 397.15253746
• SMILES: C1(=C(C(=O)N(C1c1ccc(cc1)OC)CCCO)O)C(=O)c1ccc(cc1)OC
• Canonical SMILES: OCCCN1C(=O)C(=C(C1c1ccc(cc1)OC)C(=O)c1ccc(cc1)OC)O
• InChI: InChI=1S/C22H23NO6/c1-28-16-8-4-14(5-9-16)19-18(21(26)22(27)23(19)12-3-13-24)20(25)15-6-10-17(29-2)11-7-15/h4-11,19,24,26H,3,12-13H2,1-2H3
• InChIKey: QWMVLUHWELSTNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247187
• PubChem CID: 5830952

CALCULATED PROPERTIES

• Acid pKa: 6.7839794
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2851747
• LogD (pH = 7.4): 0.5975404
• Log P: 1.3071884
• Molar Refractivity: 108.2445 cm^3
• Polarizability: 41.24002 Å^3
• Polar Surface Area: 96.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds