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

C23H22Cl2O3 — CID 90761136

IUPAC6-[5-(3,5-dichlorophenyl)-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
SMILESCc1ccc(-c2cc(Cl)cc(Cl)c2)cc1C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C23H22Cl2O3/c1-12-6-7-13(14-8-15(24)11-16(25)9-14)10-17(12)18-19(26)22(2,3)21(28)23(4,5)20(18)27/h6-11,18H,1-5H3
InChIKeyNPNCYFMYWSLODC-UHFFFAOYSA-N
MW417.33 g/mol
LogP5.83
Rot. Bonds2

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

6-[5-(3,5-dichlorophenyl)-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione (PubChem CID 90761136) has the molecular formula C23H22Cl2O3 and a molecular weight of 417.33 g/mol. Its IUPAC name is 6-[5-(3,5-dichlorophenyl)-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione.

Molecular Properties

Compound Name6-[5-(3,5-dichlorophenyl)-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
PubChem CID90761136
Molecular FormulaC23H22Cl2O3
Molecular Weight417.33 g/mol
Exact Mass416.09
IUPAC Name6-[5-(3,5-dichlorophenyl)-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
SMILESCc1ccc(-c2cc(Cl)cc(Cl)c2)cc1C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C23H22Cl2O3/c1-12-6-7-13(14-8-15(24)11-16(25)9-14)10-17(12)18-19(26)22(2,3)21(28)23(4,5)20(18)27/h6-11,18H,1-5H3
InChIKeyNPNCYFMYWSLODC-UHFFFAOYSA-N
XLogP5.83
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.33
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[5-[3-chloro-4-(trifluoromethyl)phenyl]-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 91267934
6-[5-(4-chloro-2-methoxyphenyl)-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 90954359
6-[5-(6-chloro-4-methyl-3-pyridinyl)-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 91100838
6-[5-(5-chloro-2-methylphenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 90822958
2,2,6,6-tetramethyl-4-[2-methyl-5-(2,4,6-trichlorophenyl)phenyl]oxane-3,5-dione
CID 91079311
6-[5-(4-chloro-2-methylphenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 91295744
4-[5-(3,5-dichlorophenyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
CID 58515683
3-[5-(4-chlorophenyl)-2-methylphenyl]-6,6-dimethylpiperidine-2,4-dione
CID 123475658
4-[5-(4-chlorophenyl)-2-methylphenyl]-2,2-dimethyloxane-3,5-dione
CID 67072682
6-[5-(2,5-dichlorophenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 91108411
6-[5-(5-chloro-2-fluorophenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 91473996
4-[5-(4-bromophenyl)-2-methylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
CID 91383711

Frequently Asked Questions

What is the IUPAC name of 6-[5-(3,5-dichlorophenyl)-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The IUPAC name of 6-[5-(3,5-dichlorophenyl)-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione (CID 90761136) is 6-[5-(3,5-dichlorophenyl)-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione.
What is the SMILES notation for 6-[5-(3,5-dichlorophenyl)-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The canonical SMILES for 6-[5-(3,5-dichlorophenyl)-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione is Cc1ccc(-c2cc(Cl)cc(Cl)c2)cc1C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O.
What is the InChIKey of 6-[5-(3,5-dichlorophenyl)-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The InChIKey is NPNCYFMYWSLODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2O3/c1-12-6-7-13(14-8-15(24)11-16(25)9-14)10-17(12)18-19(26)22(2,3)21(28)23(4,5)20(18)27/h6-11,18H,1-5H3.
What are the key properties of 6-[5-(3,5-dichlorophenyl)-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
6-[5-(3,5-dichlorophenyl)-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione has a molecular weight of 417.33 g/mol, XLogP of 5.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(3,5-dichlorophenyl)-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione is sourced from PubChem (CID 90761136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).