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

• ChemBase ID: 192174
• Molecular Formular: C25H30N2O5
• Molecular Mass: 438.5161
• Monoisotopic Mass: 438.21547207
• SMILES: C1(=C(C(=O)N(C1c1ccncc1)CCCOC)O)C(=O)c1c(cc(OCC(C)C)cc1)C
• Canonical SMILES: COCCCN1C(c2ccncc2)C(=C(C1=O)O)C(=O)c1ccc(cc1C)OCC(C)C
• InChI: InChI=1S/C25H30N2O5/c1-16(2)15-32-19-6-7-20(17(3)14-19)23(28)21-22(18-8-10-26-11-9-18)27(12-5-13-31-4)25(30)24(21)29/h6-11,14,16,22,29H,5,12-13,15H2,1-4H3
• InChIKey: PYSANIVRAVCEND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248084
• PubChem CID: 5734517

CALCULATED PROPERTIES

• Acid pKa: 6.7384424
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.5134113
• LogD (pH = 7.4): 1.8882995
• Log P: 2.5322177
• Molar Refractivity: 123.161 cm^3
• Polarizability: 47.01 Å^3
• Polar Surface Area: 88.96 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds