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

• ChemBase ID: 190900
• Molecular Formular: C21H21NO6
• Molecular Mass: 383.39454
• Monoisotopic Mass: 383.1368874
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)O)OC)CCOC)O)C(=O)c1ccccc1
• Canonical SMILES: COCCN1C(=O)C(=C(C1c1ccc(c(c1)OC)O)C(=O)c1ccccc1)O
• InChI: InChI=1S/C21H21NO6/c1-27-11-10-22-18(14-8-9-15(23)16(12-14)28-2)17(20(25)21(22)26)19(24)13-6-4-3-5-7-13/h3-9,12,18,23,25H,10-11H2,1-2H3
• InChIKey: DSFWTCMODNXPRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246810
• PubChem CID: 5291523

CALCULATED PROPERTIES

• Acid pKa: 6.7388797
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7201065
• LogD (pH = 7.4): 0.9971502
• Log P: 1.744461
• Molar Refractivity: 103.648 cm^3
• Polarizability: 39.407444 Å^3
• Polar Surface Area: 96.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds