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

C23H24ClNO3 — CID 91100838

IUPAC6-[5-(6-chloro-4-methyl-3-pyridinyl)-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
SMILESCc1cc(Cl)ncc1-c1ccc(C)c(C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)c1
InChIInChI=1S/C23H24ClNO3/c1-12-7-8-14(16-11-25-17(24)9-13(16)2)10-15(12)18-19(26)22(3,4)21(28)23(5,6)20(18)27/h7-11,18H,1-6H3
InChIKeyAJJVPLUMUVDOHS-UHFFFAOYSA-N
MW397.90 g/mol
LogP4.88
Rot. Bonds2

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

6-[5-(6-chloro-4-methyl-3-pyridinyl)-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione (PubChem CID 91100838) has the molecular formula C23H24ClNO3 and a molecular weight of 397.90 g/mol. Its IUPAC name is 6-[5-(6-chloro-4-methyl-3-pyridinyl)-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione.

Molecular Properties

Compound Name6-[5-(6-chloro-4-methyl-3-pyridinyl)-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
PubChem CID91100838
Molecular FormulaC23H24ClNO3
Molecular Weight397.90 g/mol
Exact Mass397.14
IUPAC Name6-[5-(6-chloro-4-methyl-3-pyridinyl)-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
SMILESCc1cc(Cl)ncc1-c1ccc(C)c(C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)c1
InChIInChI=1S/C23H24ClNO3/c1-12-7-8-14(16-11-25-17(24)9-13(16)2)10-15(12)18-19(26)22(3,4)21(28)23(5,6)20(18)27/h7-11,18H,1-6H3
InChIKeyAJJVPLUMUVDOHS-UHFFFAOYSA-N
XLogP4.88
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.90
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[5-(6-chloro-4-methyl-3-pyridinyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 90880887
6-[5-(3,5-dichlorophenyl)-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 90761136
6-[5-(4-chloro-2-methoxyphenyl)-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 90954359
6-[5-[3-chloro-4-(trifluoromethyl)phenyl]-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 91267934
6-[5-(5-chloro-2-methylphenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 90822958
6-[5-(4-chloro-2-methylphenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 91295744
(1R,5S)-3-[5-(6-chloro-4-methyl-3-pyridinyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91212310
2-chloro-4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)pyridine
CID 164803143
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
2,2,6,6-tetramethyl-4-[2-methyl-5-(2,4,6-trichlorophenyl)phenyl]oxane-3,5-dione
CID 91079311
4-[5-(4,6-dimethyl-3-pyridinyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
CID 143907606

Frequently Asked Questions

What is the IUPAC name of 6-[5-(6-chloro-4-methyl-3-pyridinyl)-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The IUPAC name of 6-[5-(6-chloro-4-methyl-3-pyridinyl)-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione (CID 91100838) is 6-[5-(6-chloro-4-methyl-3-pyridinyl)-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione.
What is the SMILES notation for 6-[5-(6-chloro-4-methyl-3-pyridinyl)-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The canonical SMILES for 6-[5-(6-chloro-4-methyl-3-pyridinyl)-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione is Cc1cc(Cl)ncc1-c1ccc(C)c(C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)c1.
What is the InChIKey of 6-[5-(6-chloro-4-methyl-3-pyridinyl)-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The InChIKey is AJJVPLUMUVDOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO3/c1-12-7-8-14(16-11-25-17(24)9-13(16)2)10-15(12)18-19(26)22(3,4)21(28)23(5,6)20(18)27/h7-11,18H,1-6H3.
What are the key properties of 6-[5-(6-chloro-4-methyl-3-pyridinyl)-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
6-[5-(6-chloro-4-methyl-3-pyridinyl)-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione has a molecular weight of 397.90 g/mol, XLogP of 4.88, 2 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-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione is sourced from PubChem (CID 91100838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).