2,6-bis[(2,3-dichlorophenyl)methylidene]-4-methylcyclohexan-1-one

C21H16Cl4O — CID 5003398

IUPAC2,6-bis[(2,3-dichlorophenyl)methylidene]-4-methylcyclohexan-1-one
SMILESCC1CC(=Cc2cccc(Cl)c2Cl)C(=O)C(=Cc2cccc(Cl)c2Cl)C1
InChIInChI=1S/C21H16Cl4O/c1-12-8-15(10-13-4-2-6-17(22)19(13)24)21(26)16(9-12)11-14-5-3-7-18(23)20(14)25/h2-7,10-12H,8-9H2,1H3
InChIKeyXTGHSTCJEVFVMM-UHFFFAOYSA-N
MW426.17 g/mol
LogP7.77
Rot. Bonds2

About 2,6-bis[(2,3-dichlorophenyl)methylidene]-4-methylcyclohexan-1-one

2,6-bis[(2,3-dichlorophenyl)methylidene]-4-methylcyclohexan-1-one (PubChem CID 5003398) has the molecular formula C21H16Cl4O and a molecular weight of 426.17 g/mol. Its IUPAC name is 2,6-bis[(2,3-dichlorophenyl)methylidene]-4-methylcyclohexan-1-one.

Molecular Properties

Compound Name2,6-bis[(2,3-dichlorophenyl)methylidene]-4-methylcyclohexan-1-one
PubChem CID5003398
Molecular FormulaC21H16Cl4O
Molecular Weight426.17 g/mol
Exact Mass424.00
IUPAC Name2,6-bis[(2,3-dichlorophenyl)methylidene]-4-methylcyclohexan-1-one
SMILESCC1CC(=Cc2cccc(Cl)c2Cl)C(=O)C(=Cc2cccc(Cl)c2Cl)C1
InChIInChI=1S/C21H16Cl4O/c1-12-8-15(10-13-4-2-6-17(22)19(13)24)21(26)16(9-12)11-14-5-3-7-18(23)20(14)25/h2-7,10-12H,8-9H2,1H3
InChIKeyXTGHSTCJEVFVMM-UHFFFAOYSA-N
XLogP7.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.17
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E,6E)-2,6-bis[(4-chlorophenyl)methylidene]cyclohexan-1-one
CID 1551008
(2E,6E)-2,6-bis(2,6-dichlorobenzylidene)cyclohexanone
CID 1551611
2,6-Bis(4-chlorobenzylidene)cyclohexanone
CID 86814
(E)-3-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-2-[(3,4-dichlorophenyl)methyl]prop-2-en-1-one
CID 52941993
(2E,6E)-2,6-bis[(3-chlorophenyl)methylidene]cyclohexan-1-one
CID 6068928
Cyclohexanone, 2,6-bis[(3-chlorophenyl)methylene]-
CID 4322027
2,6-Bis(o-chlorobenzylidene)cyclohexan-1-one
CID 86813
(2E,6E)-2,6-bis[(2-chlorophenyl)methylidene]cyclohexan-1-one
CID 1736139
(2E)-3-(2,4-Dichlorophenyl)-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 10783743
2,6-Bis(2,3-dichlorobenzylidene)cyclohexanone
CID 1753756
1,5-Bis(3,4-dichlorophenyl)penta-1,4-dien-3-one
CID 5372297
2,6-Bis(3,4-dichlorobenzylidene)cyclohexanone
CID 293330

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[(2,3-dichlorophenyl)methylidene]-4-methylcyclohexan-1-one?
The IUPAC name of 2,6-bis[(2,3-dichlorophenyl)methylidene]-4-methylcyclohexan-1-one (CID 5003398) is 2,6-bis[(2,3-dichlorophenyl)methylidene]-4-methylcyclohexan-1-one.
What is the SMILES notation for 2,6-bis[(2,3-dichlorophenyl)methylidene]-4-methylcyclohexan-1-one?
The canonical SMILES for 2,6-bis[(2,3-dichlorophenyl)methylidene]-4-methylcyclohexan-1-one is CC1CC(=Cc2cccc(Cl)c2Cl)C(=O)C(=Cc2cccc(Cl)c2Cl)C1.
What is the InChIKey of 2,6-bis[(2,3-dichlorophenyl)methylidene]-4-methylcyclohexan-1-one?
The InChIKey is XTGHSTCJEVFVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl4O/c1-12-8-15(10-13-4-2-6-17(22)19(13)24)21(26)16(9-12)11-14-5-3-7-18(23)20(14)25/h2-7,10-12H,8-9H2,1H3.
What are the key properties of 2,6-bis[(2,3-dichlorophenyl)methylidene]-4-methylcyclohexan-1-one?
2,6-bis[(2,3-dichlorophenyl)methylidene]-4-methylcyclohexan-1-one has a molecular weight of 426.17 g/mol, XLogP of 7.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[(2,3-dichlorophenyl)methylidene]-4-methylcyclohexan-1-one is sourced from PubChem (CID 5003398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).