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

C14H14Cl2N4O5 — CID 135554220

IUPACethyl (2Z,3E)-3-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]-2-hydroxyiminobutanoate
SMILESCCOC(=O)C(=N\O)/C(C)=N/NC(=O)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H14Cl2N4O5/c1-3-25-14(23)11(20-24)7(2)18-19-13(22)12(21)17-8-4-5-9(15)10(16)6-8/h4-6,24H,3H2,1-2H3,(H,17,21)(H,19,22)/b18-7+,20-11-
InChIKeyPPTHXXQKSHKKPW-SYTHRMTFSA-N
MW389.20 g/mol
LogP1.82
Rot. Bonds5

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

ethyl (2Z,3E)-3-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]-2-hydroxyiminobutanoate (PubChem CID 135554220) has the molecular formula C14H14Cl2N4O5 and a molecular weight of 389.20 g/mol. Its IUPAC name is ethyl (2Z,3E)-3-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]-2-hydroxyiminobutanoate.

Molecular Properties

Compound Nameethyl (2Z,3E)-3-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]-2-hydroxyiminobutanoate
PubChem CID135554220
Molecular FormulaC14H14Cl2N4O5
Molecular Weight389.20 g/mol
Exact Mass388.03
IUPAC Nameethyl (2Z,3E)-3-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]-2-hydroxyiminobutanoate
SMILESCCOC(=O)C(=N\O)/C(C)=N/NC(=O)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H14Cl2N4O5/c1-3-25-14(23)11(20-24)7(2)18-19-13(22)12(21)17-8-4-5-9(15)10(16)6-8/h4-6,24H,3H2,1-2H3,(H,17,21)(H,19,22)/b18-7+,20-11-
InChIKeyPPTHXXQKSHKKPW-SYTHRMTFSA-N
XLogP1.82
TPSA129.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.20
LogP ≤ 51.82
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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Related Compounds

ethyl (2Z,3E)-3-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]-2-hydroxyiminobutanoate
CID 135819821
ethyl 2-(3-chloro-4-methylanilino)-2-oxoacetate
CID 3368368
ethyl 2-(4-chloro-3-methylanilino)-2-oxoacetate
CID 121223568
N'-[(E)-[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-N-(3-methylphenyl)oxamide
CID 51064207
ethyl 3-[[4-[(2,2-diphenylacetyl)amino]benzoyl]hydrazinylidene]-2-hydroxyiminobutanoate
CID 135448157
N-(3,4-dichlorophenyl)-N'-(4-phenylbutan-2-ylideneamino)oxamide
CID 4007590
(2E)-2-amino-N-(3,4-dichlorophenyl)-2-hydroxyiminoacetamide
CID 53274929
ethyl 3-amino-2-cyano-3-(3,4-dichloroanilino)prop-2-enoate
CID 70585868
diethyl 2-[[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-(methylamino)methylidene]propanedioate
CID 23476441
N-(3,4-dichlorophenyl)-2-(ethoxymethylidene)-3-oxobutanamide
CID 71393577
[4-[N-[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate
CID 4140531
N-(3,4-dichlorophenyl)-2-methylprop-2-enamide
CID 16560

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,3E)-3-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]-2-hydroxyiminobutanoate?
The IUPAC name of ethyl (2Z,3E)-3-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]-2-hydroxyiminobutanoate (CID 135554220) is ethyl (2Z,3E)-3-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]-2-hydroxyiminobutanoate.
What is the SMILES notation for ethyl (2Z,3E)-3-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]-2-hydroxyiminobutanoate?
The canonical SMILES for ethyl (2Z,3E)-3-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]-2-hydroxyiminobutanoate is CCOC(=O)C(=N\O)/C(C)=N/NC(=O)C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl (2Z,3E)-3-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]-2-hydroxyiminobutanoate?
The InChIKey is PPTHXXQKSHKKPW-SYTHRMTFSA-N. The full InChI is InChI=1S/C14H14Cl2N4O5/c1-3-25-14(23)11(20-24)7(2)18-19-13(22)12(21)17-8-4-5-9(15)10(16)6-8/h4-6,24H,3H2,1-2H3,(H,17,21)(H,19,22)/b18-7+,20-11-.
What are the key properties of ethyl (2Z,3E)-3-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]-2-hydroxyiminobutanoate?
ethyl (2Z,3E)-3-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]-2-hydroxyiminobutanoate has a molecular weight of 389.20 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,3E)-3-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]-2-hydroxyiminobutanoate is sourced from PubChem (CID 135554220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).