3-hydroxy-1-(2-methoxyethyl)-4-[2-methyl-4-(2-methylpropoxy)benzoyl]-5-(pyridin-4-yl)-2,5-dihydro-1H-pyrrol-2-one

• ChemBase ID: 192626
• Molecular Formular: C24H28N2O5
• Molecular Mass: 424.48952
• Monoisotopic Mass: 424.19982201
• SMILES: C1(=C(C(=O)N(C1c1ccncc1)CCOC)O)C(=O)c1c(cc(OCC(C)C)cc1)C
• Canonical SMILES: COCCN1C(c2ccncc2)C(=C(C1=O)O)C(=O)c1ccc(cc1C)OCC(C)C
• InChI: InChI=1S/C24H28N2O5/c1-15(2)14-31-18-5-6-19(16(3)13-18)22(27)20-21(17-7-9-25-10-8-17)26(11-12-30-4)24(29)23(20)28/h5-10,13,15,21,28H,11-12,14H2,1-4H3
• InChIKey: LRRVOKNHDPQFDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-1-(2-methoxyethyl)-4-[2-methyl-4-(2-methylpropoxy)benzoyl]-5-(pyridin-4-yl)-2,5-dihydro-1H-pyrrol-2-one
• IUPAC Traditional name: 3-hydroxy-1-(2-methoxyethyl)-4-[2-methyl-4-(2-methylpropoxy)benzoyl]-5-(pyridin-4-yl)-5H-pyrrol-2-one

Database IDs

• PubChem SID: 164248536
• PubChem CID: 5768116

CALCULATED PROPERTIES

• Acid pKa: 6.6843934
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4495103
• LogD (pH = 7.4): 1.7816066
• Log P: 2.4622953
• Molar Refractivity: 118.2956 cm^3
• Polarizability: 45.171593 Å^3
• Polar Surface Area: 88.96 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds