ethyl (2Z,3E)-3-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]-2-hydroxyiminobutanoate

C15H17ClN4O6 — CID 135819821

IUPACethyl (2Z,3E)-3-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]-2-hydroxyiminobutanoate
SMILESCCOC(=O)C(=N\O)/C(C)=N/NC(=O)C(=O)Nc1cc(Cl)ccc1OC
InChIInChI=1S/C15H17ClN4O6/c1-4-26-15(23)12(20-24)8(2)18-19-14(22)13(21)17-10-7-9(16)5-6-11(10)25-3/h5-7,24H,4H2,1-3H3,(H,17,21)(H,19,22)/b18-8+,20-12-
InChIKeyBTQAGUDRMGSGTE-RDAZTFGWSA-N
MW384.78 g/mol
LogP1.17
Rot. Bonds6

About ethyl (2Z,3E)-3-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]-2-hydroxyiminobutanoate

ethyl (2Z,3E)-3-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]-2-hydroxyiminobutanoate (PubChem CID 135819821) has the molecular formula C15H17ClN4O6 and a molecular weight of 384.78 g/mol. Its IUPAC name is ethyl (2Z,3E)-3-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]-2-hydroxyiminobutanoate.

Molecular Properties

Compound Nameethyl (2Z,3E)-3-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]-2-hydroxyiminobutanoate
PubChem CID135819821
Molecular FormulaC15H17ClN4O6
Molecular Weight384.78 g/mol
Exact Mass384.08
IUPAC Nameethyl (2Z,3E)-3-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]-2-hydroxyiminobutanoate
SMILESCCOC(=O)C(=N\O)/C(C)=N/NC(=O)C(=O)Nc1cc(Cl)ccc1OC
InChIInChI=1S/C15H17ClN4O6/c1-4-26-15(23)12(20-24)8(2)18-19-14(22)13(21)17-10-7-9(16)5-6-11(10)25-3/h5-7,24H,4H2,1-3H3,(H,17,21)(H,19,22)/b18-8+,20-12-
InChIKeyBTQAGUDRMGSGTE-RDAZTFGWSA-N
XLogP1.17
TPSA138.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.78
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]-2-hydroxyiminobutanoate
CID 135554220
ethyl 3-(4-chloro-2-methylanilino)-2-hydroxyimino-3-oxopropanoate
CID 163220422
ethyl 2-chloro-2-[(5-chloro-2-methoxyphenyl)hydrazinylidene]acetate
CID 131632768
N'-[[4-(5-chloro-2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyphenyl)oxamide
CID 3302269
N'-[[4-(5-chloro-2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-N-(4-ethylphenyl)oxamide
CID 4085069
[4-[N-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate
CID 3599300
ethyl 4-(5-chloro-2-methoxyanilino)-4-oxobutanoate
CID 9073367
N-(4-chloro-2,5-dimethoxyphenyl)-N'-(5-chloro-2-methoxyphenyl)oxamide
CID 108502302
2-(5-chloro-2-methoxyanilino)-2-oxoacetate
CID 2300901
N-(2,5-dichlorophenyl)-N'-[1-(3,4-dimethoxyphenyl)ethylideneamino]oxamide
CID 4097302
N'-(5-chloro-2-methoxyphenyl)-N-(3,4-dimethoxyphenyl)oxamide
CID 45000696
ethyl 2-[3-[(2-ethoxy-2-oxoacetyl)amino]-4-methoxyanilino]-2-oxoacetate
CID 12897325

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,3E)-3-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]-2-hydroxyiminobutanoate?
The IUPAC name of ethyl (2Z,3E)-3-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]-2-hydroxyiminobutanoate (CID 135819821) is ethyl (2Z,3E)-3-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]-2-hydroxyiminobutanoate.
What is the SMILES notation for ethyl (2Z,3E)-3-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]-2-hydroxyiminobutanoate?
The canonical SMILES for ethyl (2Z,3E)-3-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]-2-hydroxyiminobutanoate is CCOC(=O)C(=N\O)/C(C)=N/NC(=O)C(=O)Nc1cc(Cl)ccc1OC.
What is the InChIKey of ethyl (2Z,3E)-3-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]-2-hydroxyiminobutanoate?
The InChIKey is BTQAGUDRMGSGTE-RDAZTFGWSA-N. The full InChI is InChI=1S/C15H17ClN4O6/c1-4-26-15(23)12(20-24)8(2)18-19-14(22)13(21)17-10-7-9(16)5-6-11(10)25-3/h5-7,24H,4H2,1-3H3,(H,17,21)(H,19,22)/b18-8+,20-12-.
What are the key properties of ethyl (2Z,3E)-3-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]-2-hydroxyiminobutanoate?
ethyl (2Z,3E)-3-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]-2-hydroxyiminobutanoate has a molecular weight of 384.78 g/mol, XLogP of 1.17, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,3E)-3-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]-2-hydroxyiminobutanoate is sourced from PubChem (CID 135819821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).