5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile

C24H28Cl2N2O5 — CID 19117441

About 5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile

5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile (PubChem CID 19117441) has the molecular formula C24H28Cl2N2O5 and a molecular weight of 495.40 g/mol. Its IUPAC name is 5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
• PubChem CID: 19117441
• Molecular Formula: C24H28Cl2N2O5
• Molecular Weight: 495.40 g/mol
• Exact Mass: 494.14
• IUPAC Name: 5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
• SMILES: CCCCOc1c(Cl)cc(C(=O)c2c(C)c(C#N)c(=O)n(CCCOC(C)C)c2O)cc1Cl
• InChI: InChI=1S/C24H28Cl2N2O5/c1-5-6-9-33-22-18(25)11-16(12-19(22)26)21(29)20-15(4)17(13-27)23(30)28(24(20)31)8-7-10-32-14(2)3/h11-12,14,31H,5-10H2,1-4H3
• InChIKey: HSOXYDMTJDCZBB-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 101.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.40
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile?

The IUPAC name of 5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile (CID 19117441) is 5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile.

What is the SMILES notation for 5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile?

The canonical SMILES for 5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile is CCCCOc1c(Cl)cc(C(=O)c2c(C)c(C#N)c(=O)n(CCCOC(C)C)c2O)cc1Cl.

What is the InChIKey of 5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile?

The InChIKey is HSOXYDMTJDCZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N2O5/c1-5-6-9-33-22-18(25)11-16(12-19(22)26)21(29)20-15(4)17(13-27)23(30)28(24(20)31)8-7-10-32-14(2)3/h11-12,14,31H,5-10H2,1-4H3.

What are the key properties of 5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile?

5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile has a molecular weight of 495.40 g/mol, XLogP of 5.27, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19117441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).