(3Z,5E)-3,5-bis[(2-chlorophenyl)methylidene]-1-ethylpiperidin-1-ium-4-one

C21H20Cl2NO+ — CID 2391418

IUPAC(3Z,5E)-3,5-bis[(2-chlorophenyl)methylidene]-1-ethylpiperidin-1-ium-4-one
SMILESCC[NH+]1C/C(=C/c2ccccc2Cl)C(=O)/C(=C/c2ccccc2Cl)C1
InChIInChI=1S/C21H19Cl2NO/c1-2-24-13-17(11-15-7-3-5-9-19(15)22)21(25)18(14-24)12-16-8-4-6-10-20(16)23/h3-12H,2,13-14H2,1H3/p+1/b17-11-,18-12+
InChIKeyDBRWZDDZJNDGSW-MJZABRMRSA-O
MW373.30 g/mol
LogP3.95
Rot. Bonds3

About (3Z,5E)-3,5-bis[(2-chlorophenyl)methylidene]-1-ethylpiperidin-1-ium-4-one

(3Z,5E)-3,5-bis[(2-chlorophenyl)methylidene]-1-ethylpiperidin-1-ium-4-one (PubChem CID 2391418) has the molecular formula C21H20Cl2NO+ and a molecular weight of 373.30 g/mol. Its IUPAC name is (3Z,5E)-3,5-bis[(2-chlorophenyl)methylidene]-1-ethylpiperidin-1-ium-4-one.

Molecular Properties

Compound Name(3Z,5E)-3,5-bis[(2-chlorophenyl)methylidene]-1-ethylpiperidin-1-ium-4-one
PubChem CID2391418
Molecular FormulaC21H20Cl2NO+
Molecular Weight373.30 g/mol
Exact Mass372.09
IUPAC Name(3Z,5E)-3,5-bis[(2-chlorophenyl)methylidene]-1-ethylpiperidin-1-ium-4-one
SMILESCC[NH+]1C/C(=C/c2ccccc2Cl)C(=O)/C(=C/c2ccccc2Cl)C1
InChIInChI=1S/C21H19Cl2NO/c1-2-24-13-17(11-15-7-3-5-9-19(15)22)21(25)18(14-24)12-16-8-4-6-10-20(16)23/h3-12H,2,13-14H2,1H3/p+1/b17-11-,18-12+
InChIKeyDBRWZDDZJNDGSW-MJZABRMRSA-O
XLogP3.95
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.30
LogP ≤ 53.95
H-Bond Donors ≤ 51
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

(2Z,5E)-2,5-bis[(2-chlorophenyl)methylidene]cyclopentan-1-one
CID 20834767
(2Z,7Z)-2,7-bis[(2-chlorophenyl)methylidene]cycloheptan-1-one
CID 98105115
3,5-bis[(2-chlorophenyl)methylidene]-1-methylpiperidin-4-one
CID 1109367
(3Z,5E)-3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-ethylpiperidin-1-ium-4-one
CID 2390435
(2E,6E)-2,6-bis[(2-chlorophenyl)methylidene]-4-phenylcyclohexan-1-one
CID 24938432
(3Z,5Z)-1-ethyl-3,5-bis[(4-ethylphenyl)methylidene]piperidin-1-ium-4-one
CID 2393132
(2E)-2-[(2-chlorophenyl)methylidene]cyclohexan-1-one
CID 5374995
(3Z,5E)-1-ethyl-3,5-bis[(3-hydroxyphenyl)methylidene]piperidin-1-ium-4-one
CID 8858585
(3Z,5E)-3,5-bis[(3-bromophenyl)methylidene]-1-ethylpiperidin-1-ium-4-one
CID 2375285
2,4-bis[(2-chlorophenyl)methylidene]thiolan-3-one
CID 2799503
(2E)-2-[(2-chlorophenyl)methylidene]-3H-inden-1-one
CID 2305460
4-[(3Z,5E)-3,5-bis[(2-chlorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-oxobutanoic acid
CID 177480128

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-3,5-bis[(2-chlorophenyl)methylidene]-1-ethylpiperidin-1-ium-4-one?
The IUPAC name of (3Z,5E)-3,5-bis[(2-chlorophenyl)methylidene]-1-ethylpiperidin-1-ium-4-one (CID 2391418) is (3Z,5E)-3,5-bis[(2-chlorophenyl)methylidene]-1-ethylpiperidin-1-ium-4-one.
What is the SMILES notation for (3Z,5E)-3,5-bis[(2-chlorophenyl)methylidene]-1-ethylpiperidin-1-ium-4-one?
The canonical SMILES for (3Z,5E)-3,5-bis[(2-chlorophenyl)methylidene]-1-ethylpiperidin-1-ium-4-one is CC[NH+]1C/C(=C/c2ccccc2Cl)C(=O)/C(=C/c2ccccc2Cl)C1.
What is the InChIKey of (3Z,5E)-3,5-bis[(2-chlorophenyl)methylidene]-1-ethylpiperidin-1-ium-4-one?
The InChIKey is DBRWZDDZJNDGSW-MJZABRMRSA-O. The full InChI is InChI=1S/C21H19Cl2NO/c1-2-24-13-17(11-15-7-3-5-9-19(15)22)21(25)18(14-24)12-16-8-4-6-10-20(16)23/h3-12H,2,13-14H2,1H3/p+1/b17-11-,18-12+.
What are the key properties of (3Z,5E)-3,5-bis[(2-chlorophenyl)methylidene]-1-ethylpiperidin-1-ium-4-one?
(3Z,5E)-3,5-bis[(2-chlorophenyl)methylidene]-1-ethylpiperidin-1-ium-4-one has a molecular weight of 373.30 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-3,5-bis[(2-chlorophenyl)methylidene]-1-ethylpiperidin-1-ium-4-one is sourced from PubChem (CID 2391418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).