ethyl 4-[[2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetyl]amino]benzoate

C18H15ClN4O3 — CID 155490539

IUPACethyl 4-[[2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C#N)=NNc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H15ClN4O3/c1-2-26-18(25)12-3-7-14(8-4-12)21-17(24)16(11-20)23-22-15-9-5-13(19)6-10-15/h3-10,22H,2H2,1H3,(H,21,24)
InChIKeyDOGHAMWQKZPMEF-UHFFFAOYSA-N
MW370.80 g/mol
LogP3.45
Rot. Bonds6

About ethyl 4-[[2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetyl]amino]benzoate

ethyl 4-[[2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetyl]amino]benzoate (PubChem CID 155490539) has the molecular formula C18H15ClN4O3 and a molecular weight of 370.80 g/mol. Its IUPAC name is ethyl 4-[[2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetyl]amino]benzoate
PubChem CID155490539
Molecular FormulaC18H15ClN4O3
Molecular Weight370.80 g/mol
Exact Mass370.08
IUPAC Nameethyl 4-[[2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C#N)=NNc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H15ClN4O3/c1-2-26-18(25)12-3-7-14(8-4-12)21-17(24)16(11-20)23-22-15-9-5-13(19)6-10-15/h3-10,22H,2H2,1H3,(H,21,24)
InChIKeyDOGHAMWQKZPMEF-UHFFFAOYSA-N
XLogP3.45
TPSA103.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.80
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[2-(cyanomethylamino)-2-oxoacetyl]amino]benzoate
CID 43469171
diethyl 2-[(2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-cyano-1-phenylethylidene]propanedioate
CID 134868912
4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]benzoic acid
CID 4589740
2-(diethylamino)ethyl 4-[(2E)-2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]benzoate
CID 40610967
ethyl (2Z)-2-[(4-acetylphenyl)hydrazinylidene]-2-cyanoacetate
CID 5453337
ethyl (2E)-2-[(4-acetylphenyl)hydrazinylidene]-2-cyanoacetate
CID 7633287
N-(4-chlorophenyl)-2-cyano-3-ethoxypent-2-enamide
CID 5109111
2-amino-N-(4-chloroanilino)-2-oxoethanimidoyl cyanide
CID 2814561
ethyl 4-[(2E)-2-(2-anilino-1-bromo-2-oxoethylidene)hydrazinyl]benzoate
CID 6239554
ethyl 4-[[(Z)-3-[(5-chloro-2-pyridinyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108824234
ethyl 4-[[(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108824235
ethyl 4-[[(Z)-3-(3-chloroanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108824000

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetyl]amino]benzoate (CID 155490539) is ethyl 4-[[2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(C#N)=NNc2ccc(Cl)cc2)cc1.
What is the InChIKey of ethyl 4-[[2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetyl]amino]benzoate?
The InChIKey is DOGHAMWQKZPMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O3/c1-2-26-18(25)12-3-7-14(8-4-12)21-17(24)16(11-20)23-22-15-9-5-13(19)6-10-15/h3-10,22H,2H2,1H3,(H,21,24).
What are the key properties of ethyl 4-[[2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetyl]amino]benzoate?
ethyl 4-[[2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetyl]amino]benzoate has a molecular weight of 370.80 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetyl]amino]benzoate is sourced from PubChem (CID 155490539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).