6-[5-(6-chloro-4-methyl-3-pyridinyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione

C24H26ClNO3 — CID 90880887

About 6-[5-(6-chloro-4-methyl-3-pyridinyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione

6-[5-(6-chloro-4-methyl-3-pyridinyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione (PubChem CID 90880887) has the molecular formula C24H26ClNO3 and a molecular weight of 411.93 g/mol. Its IUPAC name is 6-[5-(6-chloro-4-methyl-3-pyridinyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione.

Molecular Properties

• Compound Name: 6-[5-(6-chloro-4-methyl-3-pyridinyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
• PubChem CID: 90880887
• Molecular Formula: C24H26ClNO3
• Molecular Weight: 411.93 g/mol
• Exact Mass: 411.16
• IUPAC Name: 6-[5-(6-chloro-4-methyl-3-pyridinyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
• SMILES: CCc1ccc(-c2cnc(Cl)cc2C)cc1C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O
• InChI: InChI=1S/C24H26ClNO3/c1-7-14-8-9-15(17-12-26-18(25)10-13(17)2)11-16(14)19-20(27)23(3,4)22(29)24(5,6)21(19)28/h8-12,19H,7H2,1-6H3
• InChIKey: LTDBSKNKYRJAMU-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 64.10 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.93
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[5-(6-chloro-4-methyl-3-pyridinyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?

The IUPAC name of 6-[5-(6-chloro-4-methyl-3-pyridinyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione (CID 90880887) is 6-[5-(6-chloro-4-methyl-3-pyridinyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione.

What is the SMILES notation for 6-[5-(6-chloro-4-methyl-3-pyridinyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?

The canonical SMILES for 6-[5-(6-chloro-4-methyl-3-pyridinyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione is CCc1ccc(-c2cnc(Cl)cc2C)cc1C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O.

What is the InChIKey of 6-[5-(6-chloro-4-methyl-3-pyridinyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?

The InChIKey is LTDBSKNKYRJAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO3/c1-7-14-8-9-15(17-12-26-18(25)10-13(17)2)11-16(14)19-20(27)23(3,4)22(29)24(5,6)21(19)28/h8-12,19H,7H2,1-6H3.

What are the key properties of 6-[5-(6-chloro-4-methyl-3-pyridinyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?

6-[5-(6-chloro-4-methyl-3-pyridinyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione has a molecular weight of 411.93 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-(6-chloro-4-methyl-3-pyridinyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione is sourced from PubChem (CID 90880887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).