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

• ChemBase ID: 192339
• Molecular Formular: C18H15NO4
• Molecular Mass: 309.316
• Monoisotopic Mass: 309.10010797
• SMILES: C1(=C(C(=O)NC1c1ccc(cc1)OC)O)C(=O)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)C1NC(=O)C(=C1C(=O)c1ccccc1)O
• InChI: InChI=1S/C18H15NO4/c1-23-13-9-7-11(8-10-13)15-14(17(21)18(22)19-15)16(20)12-5-3-2-4-6-12/h2-10,15,21H,1H3,(H,19,22)
• InChIKey: KFEOJJPLRIQBSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248249
• PubChem CID: 16397830

CALCULATED PROPERTIES

• Acid pKa: 6.890483
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8540082
• LogD (pH = 7.4): 1.2451745
• Log P: 1.8713259
• Molar Refractivity: 85.7269 cm^3
• Polarizability: 32.557255 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds