(2E,6E)-2-[(4-chloro-3-methylphenyl)methylidene]-6-[(3,4-dichlorophenyl)methylidene]cyclohexan-1-one

C21H17Cl3O — CID 178017938

IUPAC(2E,6E)-2-[(4-chloro-3-methylphenyl)methylidene]-6-[(3,4-dichlorophenyl)methylidene]cyclohexan-1-one
SMILESCc1cc(/C=C2\CCC/C(=C\c3ccc(Cl)c(Cl)c3)C2=O)ccc1Cl
InChIInChI=1S/C21H17Cl3O/c1-13-9-14(5-7-18(13)22)10-16-3-2-4-17(21(16)25)11-15-6-8-19(23)20(24)12-15/h5-12H,2-4H2,1H3/b16-10+,17-11+
InChIKeyHQDGWPMWMYKIJZ-OTYYAQKOSA-N
MW391.73 g/mol
LogP7.18
Rot. Bonds2

About (2E,6E)-2-[(4-chloro-3-methylphenyl)methylidene]-6-[(3,4-dichlorophenyl)methylidene]cyclohexan-1-one

(2E,6E)-2-[(4-chloro-3-methylphenyl)methylidene]-6-[(3,4-dichlorophenyl)methylidene]cyclohexan-1-one (PubChem CID 178017938) has the molecular formula C21H17Cl3O and a molecular weight of 391.73 g/mol. Its IUPAC name is (2E,6E)-2-[(4-chloro-3-methylphenyl)methylidene]-6-[(3,4-dichlorophenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2-[(4-chloro-3-methylphenyl)methylidene]-6-[(3,4-dichlorophenyl)methylidene]cyclohexan-1-one
PubChem CID178017938
Molecular FormulaC21H17Cl3O
Molecular Weight391.73 g/mol
Exact Mass390.03
IUPAC Name(2E,6E)-2-[(4-chloro-3-methylphenyl)methylidene]-6-[(3,4-dichlorophenyl)methylidene]cyclohexan-1-one
SMILESCc1cc(/C=C2\CCC/C(=C\c3ccc(Cl)c(Cl)c3)C2=O)ccc1Cl
InChIInChI=1S/C21H17Cl3O/c1-13-9-14(5-7-18(13)22)10-16-3-2-4-17(21(16)25)11-15-6-8-19(23)20(24)12-15/h5-12H,2-4H2,1H3/b16-10+,17-11+
InChIKeyHQDGWPMWMYKIJZ-OTYYAQKOSA-N
XLogP7.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.73
LogP ≤ 57.18
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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Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2-[(4-chloro-3-methylphenyl)methylidene]-6-[(3,4-dichlorophenyl)methylidene]cyclohexan-1-one?
The IUPAC name of (2E,6E)-2-[(4-chloro-3-methylphenyl)methylidene]-6-[(3,4-dichlorophenyl)methylidene]cyclohexan-1-one (CID 178017938) is (2E,6E)-2-[(4-chloro-3-methylphenyl)methylidene]-6-[(3,4-dichlorophenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2-[(4-chloro-3-methylphenyl)methylidene]-6-[(3,4-dichlorophenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for (2E,6E)-2-[(4-chloro-3-methylphenyl)methylidene]-6-[(3,4-dichlorophenyl)methylidene]cyclohexan-1-one is Cc1cc(/C=C2\CCC/C(=C\c3ccc(Cl)c(Cl)c3)C2=O)ccc1Cl.
What is the InChIKey of (2E,6E)-2-[(4-chloro-3-methylphenyl)methylidene]-6-[(3,4-dichlorophenyl)methylidene]cyclohexan-1-one?
The InChIKey is HQDGWPMWMYKIJZ-OTYYAQKOSA-N. The full InChI is InChI=1S/C21H17Cl3O/c1-13-9-14(5-7-18(13)22)10-16-3-2-4-17(21(16)25)11-15-6-8-19(23)20(24)12-15/h5-12H,2-4H2,1H3/b16-10+,17-11+.
What are the key properties of (2E,6E)-2-[(4-chloro-3-methylphenyl)methylidene]-6-[(3,4-dichlorophenyl)methylidene]cyclohexan-1-one?
(2E,6E)-2-[(4-chloro-3-methylphenyl)methylidene]-6-[(3,4-dichlorophenyl)methylidene]cyclohexan-1-one has a molecular weight of 391.73 g/mol, XLogP of 7.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2-[(4-chloro-3-methylphenyl)methylidene]-6-[(3,4-dichlorophenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 178017938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).