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

• ChemBase ID: 191897
• Molecular Formular: C21H22N2O5
• Molecular Mass: 382.40978
• Monoisotopic Mass: 382.15287181
• SMILES: C1(=C(C(=O)N(C1c1ccncc1)CCOC)O)C(=O)c1c(cc(cc1)OC)C
• Canonical SMILES: COCCN1C(=O)C(=C(C1c1ccncc1)C(=O)c1ccc(cc1C)OC)O
• InChI: InChI=1S/C21H22N2O5/c1-13-12-15(28-3)4-5-16(13)19(24)17-18(14-6-8-22-9-7-14)23(10-11-27-2)21(26)20(17)25/h4-9,12,18,25H,10-11H2,1-3H3
• InChIKey: CRSKQMKUKCKKFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247807
• PubChem CID: 5768041

CALCULATED PROPERTIES

• Acid pKa: 6.7334156
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2084353
• LogD (pH = 7.4): 0.57925826
• Log P: 1.22663
• Molar Refractivity: 104.5514 cm^3
• Polarizability: 39.66064 Å^3
• Polar Surface Area: 88.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds