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

• ChemBase ID: 191680
• Molecular Formular: C25H30N2O5
• Molecular Mass: 438.5161
• Monoisotopic Mass: 438.21547207
• SMILES: C1(=C(C(=O)N(C1c1cnccc1)CCCOC)O)C(=O)c1c(cc(OCC(C)C)cc1)C
• Canonical SMILES: COCCCN1C(c2cccnc2)C(=C(C1=O)O)C(=O)c1ccc(cc1C)OCC(C)C
• InChI: InChI=1S/C25H30N2O5/c1-16(2)15-32-19-8-9-20(17(3)13-19)23(28)21-22(18-7-5-10-26-14-18)27(11-6-12-31-4)25(30)24(21)29/h5,7-10,13-14,16,22,29H,6,11-12,15H2,1-4H3
• InChIKey: PZLXBGKOVAKZCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247590
• PubChem CID: 5310696

CALCULATED PROPERTIES

• Acid pKa: 6.733155
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.5570366
• LogD (pH = 7.4): 1.8896152
• Log P: 2.5495558
• Molar Refractivity: 123.161 cm^3
• Polarizability: 47.0103 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