3-hydroxy-5-(4-hydroxyphenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(2-methoxyethyl)-2,5-dihydro-1H-pyrrol-2-one

• ChemBase ID: 191561
• Molecular Formular: C22H23NO6
• Molecular Mass: 397.42112
• Monoisotopic Mass: 397.15253746
• SMILES: C1(=C(C(=O)N(C1c1ccc(cc1)O)CCOC)O)C(=O)c1cc(c(cc1)OC)C
• Canonical SMILES: COCCN1C(=O)C(=C(C1c1ccc(cc1)O)C(=O)c1ccc(c(c1)C)OC)O
• InChI: InChI=1S/C22H23NO6/c1-13-12-15(6-9-17(13)29-3)20(25)18-19(14-4-7-16(24)8-5-14)23(10-11-28-2)22(27)21(18)26/h4-9,12,19,24,26H,10-11H2,1-3H3
• InChIKey: HQTMFXRKQFHFEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247471
• PubChem CID: 5768304

CALCULATED PROPERTIES

• Acid pKa: 6.796439
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.2364764
• LogD (pH = 7.4): 1.5554068
• Log P: 2.2578824
• Molar Refractivity: 108.6892 cm^3
• Polarizability: 41.16664 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