6-[5-(2,5-dichlorophenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione

C24H24Cl2O3 — CID 91108411

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

6-[5-(2,5-dichlorophenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione (PubChem CID 91108411) has the molecular formula C24H24Cl2O3 and a molecular weight of 431.36 g/mol. Its IUPAC name is 6-[5-(2,5-dichlorophenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione.

Molecular Properties

• Compound Name: 6-[5-(2,5-dichlorophenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
• PubChem CID: 91108411
• Molecular Formula: C24H24Cl2O3
• Molecular Weight: 431.36 g/mol
• Exact Mass: 430.11
• IUPAC Name: 6-[5-(2,5-dichlorophenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
• SMILES: CCc1ccc(-c2cc(Cl)ccc2Cl)cc1C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O
• InChI: InChI=1S/C24H24Cl2O3/c1-6-13-7-8-14(16-12-15(25)9-10-18(16)26)11-17(13)19-20(27)23(2,3)22(29)24(4,5)21(19)28/h7-12,19H,6H2,1-5H3
• InChIKey: RJSAKNLUEGVUSN-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 51.21 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.36
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[5-(2,5-dichlorophenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione (CID 91108411) is 6-[5-(2,5-dichlorophenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione.

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

The canonical SMILES for 6-[5-(2,5-dichlorophenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione is CCc1ccc(-c2cc(Cl)ccc2Cl)cc1C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O.

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

The InChIKey is RJSAKNLUEGVUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2O3/c1-6-13-7-8-14(16-12-15(25)9-10-18(16)26)11-17(13)19-20(27)23(2,3)22(29)24(4,5)21(19)28/h7-12,19H,6H2,1-5H3.

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

6-[5-(2,5-dichlorophenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione has a molecular weight of 431.36 g/mol, XLogP of 6.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-(2,5-dichlorophenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione is sourced from PubChem (CID 91108411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).