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

• ChemBase ID: 192598
• Molecular Formular: C21H22N2O5
• Molecular Mass: 382.40978
• Monoisotopic Mass: 382.15287181
• SMILES: C1(=C(C(=O)N(C1c1cnccc1)CCOC)O)C(=O)c1cc(c(cc1)OC)C
• Canonical SMILES: COCCN1C(=O)C(=C(C1c1cccnc1)C(=O)c1ccc(c(c1)C)OC)O
• InChI: InChI=1S/C21H22N2O5/c1-13-11-14(6-7-16(13)28-3)19(24)17-18(15-5-4-8-22-12-15)23(9-10-27-2)21(26)20(17)25/h4-8,11-12,18,25H,9-10H2,1-3H3
• InChIKey: MHWRVPPBAFAJNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248508
• PubChem CID: 5734293

CALCULATED PROPERTIES

• Acid pKa: 6.729427
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2523035
• LogD (pH = 7.4): 0.5819425
• Log P: 1.2444055
• Molar Refractivity: 104.5514 cm^3
• Polarizability: 39.660923 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