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

• ChemBase ID: 191696
• Molecular Formular: C19H17NO5
• Molecular Mass: 339.34198
• Monoisotopic Mass: 339.11067265
• SMILES: C1(=C(C(=O)NC1c1cc(c(cc1)OC)OC)O)C(=O)c1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)C1NC(=O)C(=C1C(=O)c1ccccc1)O
• InChI: InChI=1S/C19H17NO5/c1-24-13-9-8-12(10-14(13)25-2)16-15(18(22)19(23)20-16)17(21)11-6-4-3-5-7-11/h3-10,16,22H,1-2H3,(H,20,23)
• InChIKey: TZZUMCUANIDMLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247606
• PubChem CID: 5769244

CALCULATED PROPERTIES

• Acid pKa: 6.7871113
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6917984
• LogD (pH = 7.4): 1.0065453
• Log P: 1.7136545
• Molar Refractivity: 92.1901 cm^3
• Polarizability: 35.089893 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds