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

• ChemBase ID: 191514
• Molecular Formular: C22H24N2O5
• Molecular Mass: 396.43636
• Monoisotopic Mass: 396.16852188
• SMILES: C1(=C(C(=O)N(C1c1ccncc1)CCCOC)O)C(=O)c1c(cc(cc1)OC)C
• Canonical SMILES: COCCCN1C(=O)C(=C(C1c1ccncc1)C(=O)c1ccc(cc1C)OC)O
• InChI: InChI=1S/C22H24N2O5/c1-14-13-16(29-3)5-6-17(14)20(25)18-19(15-7-9-23-10-8-15)24(11-4-12-28-2)22(27)21(18)26/h5-10,13,19,26H,4,11-12H2,1-3H3
• InChIKey: BQKSNZUQXMJNKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247424
• PubChem CID: 5789148

CALCULATED PROPERTIES

• Acid pKa: 6.787551
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2719635
• LogD (pH = 7.4): 0.6849725
• Log P: 1.2956613
• Molar Refractivity: 109.4168 cm^3
• Polarizability: 41.49692 Å^3
• Polar Surface Area: 88.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds