diethyl 2-[(2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-cyano-1-phenylethylidene]propanedioate

C22H20ClN3O4 — CID 134868912

IUPACdiethyl 2-[(2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-cyano-1-phenylethylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C(/C(C#N)=N\Nc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C22H20ClN3O4/c1-3-29-21(27)20(22(28)30-4-2)19(15-8-6-5-7-9-15)18(14-24)26-25-17-12-10-16(23)11-13-17/h5-13,25H,3-4H2,1-2H3/b26-18-
InChIKeyNJBFSXQYUFXTJA-ITYLOYPMSA-N
MW425.87 g/mol
LogP4.21
Rot. Bonds8

About diethyl 2-[(2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-cyano-1-phenylethylidene]propanedioate

diethyl 2-[(2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-cyano-1-phenylethylidene]propanedioate (PubChem CID 134868912) has the molecular formula C22H20ClN3O4 and a molecular weight of 425.87 g/mol. Its IUPAC name is diethyl 2-[(2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-cyano-1-phenylethylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-cyano-1-phenylethylidene]propanedioate
PubChem CID134868912
Molecular FormulaC22H20ClN3O4
Molecular Weight425.87 g/mol
Exact Mass425.11
IUPAC Namediethyl 2-[(2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-cyano-1-phenylethylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C(/C(C#N)=N\Nc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C22H20ClN3O4/c1-3-29-21(27)20(22(28)30-4-2)19(15-8-6-5-7-9-15)18(14-24)26-25-17-12-10-16(23)11-13-17/h5-13,25H,3-4H2,1-2H3/b26-18-
InChIKeyNJBFSXQYUFXTJA-ITYLOYPMSA-N
XLogP4.21
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.87
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(4-chlorophenyl)hydrazinylidene]-2-phenylacetate
CID 87540078
ethyl 4-[[2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetyl]amino]benzoate
CID 155490539
ethyl (2Z)-2-[(4-acetylphenyl)hydrazinylidene]-2-cyanoacetate
CID 5453337
ethyl (2E)-2-[(4-acetylphenyl)hydrazinylidene]-2-cyanoacetate
CID 7633287
ethyl 2-cyano-2-[[3-(phenylcarbamoyl)phenyl]hydrazinylidene]acetate
CID 4597712
ethyl (Z,4E)-5-anilino-2-cyano-5-oxo-3-phenyl-4-(phenylhydrazinylidene)pent-2-enoate
CID 139218656
phenacyl (2E)-2-cyano-2-[(4-methylphenyl)hydrazinylidene]acetate
CID 134918387
ethyl (2Z)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate
CID 5417584
ethyl (2E)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate
CID 6880876
ethyl (2E)-2-cyano-2-[(4-ethoxyphenyl)hydrazinylidene]acetate
CID 5406081
2-amino-N-(4-chloroanilino)-2-oxoethanimidoyl cyanide
CID 2814561
ethyl (2Z)-2-cyano-2-[(2,4-dichlorophenyl)hydrazinylidene]acetate
CID 6199683

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-cyano-1-phenylethylidene]propanedioate?
The IUPAC name of diethyl 2-[(2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-cyano-1-phenylethylidene]propanedioate (CID 134868912) is diethyl 2-[(2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-cyano-1-phenylethylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-cyano-1-phenylethylidene]propanedioate?
The canonical SMILES for diethyl 2-[(2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-cyano-1-phenylethylidene]propanedioate is CCOC(=O)C(C(=O)OCC)=C(/C(C#N)=N\Nc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of diethyl 2-[(2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-cyano-1-phenylethylidene]propanedioate?
The InChIKey is NJBFSXQYUFXTJA-ITYLOYPMSA-N. The full InChI is InChI=1S/C22H20ClN3O4/c1-3-29-21(27)20(22(28)30-4-2)19(15-8-6-5-7-9-15)18(14-24)26-25-17-12-10-16(23)11-13-17/h5-13,25H,3-4H2,1-2H3/b26-18-.
What are the key properties of diethyl 2-[(2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-cyano-1-phenylethylidene]propanedioate?
diethyl 2-[(2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-cyano-1-phenylethylidene]propanedioate has a molecular weight of 425.87 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-cyano-1-phenylethylidene]propanedioate is sourced from PubChem (CID 134868912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).