ethyl (2E,3E)-3-[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]-2-hydroxyiminobutanoate

C14H15ClN4O5 — CID 135635899

IUPACethyl (2E,3E)-3-[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]-2-hydroxyiminobutanoate
SMILESCCOC(=O)C(=N/O)/C(C)=N/NC(=O)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H15ClN4O5/c1-3-24-14(22)11(19-23)8(2)17-18-13(21)12(20)16-10-6-4-9(15)5-7-10/h4-7,23H,3H2,1-2H3,(H,16,20)(H,18,21)/b17-8+,19-11+
InChIKeyVNYRSPDFJIKQFI-UWWBMNDPSA-N
MW354.75 g/mol
LogP1.16
Rot. Bonds5

About ethyl (2E,3E)-3-[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]-2-hydroxyiminobutanoate

ethyl (2E,3E)-3-[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]-2-hydroxyiminobutanoate (PubChem CID 135635899) has the molecular formula C14H15ClN4O5 and a molecular weight of 354.75 g/mol. Its IUPAC name is ethyl (2E,3E)-3-[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]-2-hydroxyiminobutanoate.

Molecular Properties

Compound Nameethyl (2E,3E)-3-[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]-2-hydroxyiminobutanoate
PubChem CID135635899
Molecular FormulaC14H15ClN4O5
Molecular Weight354.75 g/mol
Exact Mass354.07
IUPAC Nameethyl (2E,3E)-3-[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]-2-hydroxyiminobutanoate
SMILESCCOC(=O)C(=N/O)/C(C)=N/NC(=O)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H15ClN4O5/c1-3-24-14(22)11(19-23)8(2)17-18-13(21)12(20)16-10-6-4-9(15)5-7-10/h4-7,23H,3H2,1-2H3,(H,16,20)(H,18,21)/b17-8+,19-11+
InChIKeyVNYRSPDFJIKQFI-UWWBMNDPSA-N
XLogP1.16
TPSA129.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.75
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,3E)-3-[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]-2-hydroxyiminobutanoate?
The IUPAC name of ethyl (2E,3E)-3-[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]-2-hydroxyiminobutanoate (CID 135635899) is ethyl (2E,3E)-3-[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]-2-hydroxyiminobutanoate.
What is the SMILES notation for ethyl (2E,3E)-3-[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]-2-hydroxyiminobutanoate?
The canonical SMILES for ethyl (2E,3E)-3-[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]-2-hydroxyiminobutanoate is CCOC(=O)C(=N/O)/C(C)=N/NC(=O)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of ethyl (2E,3E)-3-[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]-2-hydroxyiminobutanoate?
The InChIKey is VNYRSPDFJIKQFI-UWWBMNDPSA-N. The full InChI is InChI=1S/C14H15ClN4O5/c1-3-24-14(22)11(19-23)8(2)17-18-13(21)12(20)16-10-6-4-9(15)5-7-10/h4-7,23H,3H2,1-2H3,(H,16,20)(H,18,21)/b17-8+,19-11+.
What are the key properties of ethyl (2E,3E)-3-[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]-2-hydroxyiminobutanoate?
ethyl (2E,3E)-3-[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]-2-hydroxyiminobutanoate has a molecular weight of 354.75 g/mol, XLogP of 1.16, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,3E)-3-[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]-2-hydroxyiminobutanoate is sourced from PubChem (CID 135635899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).