ethyl 3-[[4-(2,4-dichloroanilino)-4-oxobutanoyl]hydrazinylidene]-2-methylbutanoate

C17H21Cl2N3O4 — CID 4659588

IUPACethyl 3-[[4-(2,4-dichloroanilino)-4-oxobutanoyl]hydrazinylidene]-2-methylbutanoate
SMILESCCOC(=O)C(C)C(C)=NNC(=O)CCC(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H21Cl2N3O4/c1-4-26-17(25)10(2)11(3)21-22-16(24)8-7-15(23)20-14-6-5-12(18)9-13(14)19/h5-6,9-10H,4,7-8H2,1-3H3,(H,20,23)(H,22,24)
InChIKeyCTQYQZKIOPDKRE-UHFFFAOYSA-N
MW402.28 g/mol
LogP3.40
Rot. Bonds8

About ethyl 3-[[4-(2,4-dichloroanilino)-4-oxobutanoyl]hydrazinylidene]-2-methylbutanoate

ethyl 3-[[4-(2,4-dichloroanilino)-4-oxobutanoyl]hydrazinylidene]-2-methylbutanoate (PubChem CID 4659588) has the molecular formula C17H21Cl2N3O4 and a molecular weight of 402.28 g/mol. Its IUPAC name is ethyl 3-[[4-(2,4-dichloroanilino)-4-oxobutanoyl]hydrazinylidene]-2-methylbutanoate.

Molecular Properties

Compound Nameethyl 3-[[4-(2,4-dichloroanilino)-4-oxobutanoyl]hydrazinylidene]-2-methylbutanoate
PubChem CID4659588
Molecular FormulaC17H21Cl2N3O4
Molecular Weight402.28 g/mol
Exact Mass401.09
IUPAC Nameethyl 3-[[4-(2,4-dichloroanilino)-4-oxobutanoyl]hydrazinylidene]-2-methylbutanoate
SMILESCCOC(=O)C(C)C(C)=NNC(=O)CCC(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H21Cl2N3O4/c1-4-26-17(25)10(2)11(3)21-22-16(24)8-7-15(23)20-14-6-5-12(18)9-13(14)19/h5-6,9-10H,4,7-8H2,1-3H3,(H,20,23)(H,22,24)
InChIKeyCTQYQZKIOPDKRE-UHFFFAOYSA-N
XLogP3.40
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R,3Z)-3-[[4-(2,5-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]-2-methylbutanoate
CID 7269735
N'-[1-(4-chlorophenyl)ethylideneamino]-N-(2,4-dichlorophenyl)butanediamide
CID 4659589
N'-[1-(4-aminophenyl)ethylideneamino]-N-(2,4-dichlorophenyl)butanediamide
CID 3368990
methyl 4-(2,4-dichloroanilino)-4-oxobutanoate
CID 823383
5-amino-N-(2,4-dichlorophenyl)-4-methylpentanamide
CID 82683232
ethyl 4-[[3-(2,4-dichloroanilino)-3-oxopropyl]amino]benzoate
CID 109042450
[2-(2,4-dichloroanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782622
N-(2,4-dichlorophenyl)propanamide
CID 923083
5-(2,4-dichloroanilino)-2-ethyl-5-oxopentanoic acid
CID 3527974
ethyl 4-(4-chloro-2-methylanilino)-4-oxobutanoate
CID 60660611
methyl N-[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamate
CID 4928103
3-[acetyl(propyl)amino]-N-(2,4-dichlorophenyl)propanamide
CID 113115094

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(2,4-dichloroanilino)-4-oxobutanoyl]hydrazinylidene]-2-methylbutanoate?
The IUPAC name of ethyl 3-[[4-(2,4-dichloroanilino)-4-oxobutanoyl]hydrazinylidene]-2-methylbutanoate (CID 4659588) is ethyl 3-[[4-(2,4-dichloroanilino)-4-oxobutanoyl]hydrazinylidene]-2-methylbutanoate.
What is the SMILES notation for ethyl 3-[[4-(2,4-dichloroanilino)-4-oxobutanoyl]hydrazinylidene]-2-methylbutanoate?
The canonical SMILES for ethyl 3-[[4-(2,4-dichloroanilino)-4-oxobutanoyl]hydrazinylidene]-2-methylbutanoate is CCOC(=O)C(C)C(C)=NNC(=O)CCC(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl 3-[[4-(2,4-dichloroanilino)-4-oxobutanoyl]hydrazinylidene]-2-methylbutanoate?
The InChIKey is CTQYQZKIOPDKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2N3O4/c1-4-26-17(25)10(2)11(3)21-22-16(24)8-7-15(23)20-14-6-5-12(18)9-13(14)19/h5-6,9-10H,4,7-8H2,1-3H3,(H,20,23)(H,22,24).
What are the key properties of ethyl 3-[[4-(2,4-dichloroanilino)-4-oxobutanoyl]hydrazinylidene]-2-methylbutanoate?
ethyl 3-[[4-(2,4-dichloroanilino)-4-oxobutanoyl]hydrazinylidene]-2-methylbutanoate has a molecular weight of 402.28 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(2,4-dichloroanilino)-4-oxobutanoyl]hydrazinylidene]-2-methylbutanoate is sourced from PubChem (CID 4659588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).