ethyl (2E,3Z)-3-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]-2-(phenylhydrazinylidene)butanoate

C19H18F3N5O4 — CID 6516323

IUPACethyl (2E,3Z)-3-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]-2-(phenylhydrazinylidene)butanoate
SMILESCCOC(=O)C(=N/Nc1ccccc1)/C(C)=N\Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C19H18F3N5O4/c1-3-31-18(28)17(26-24-14-7-5-4-6-8-14)12(2)23-25-15-10-9-13(19(20,21)22)11-16(15)27(29)30/h4-11,24-25H,3H2,1-2H3/b23-12-,26-17+
InChIKeyCHONSYOZAGPDFE-KRUVQQTLSA-N
MW437.38 g/mol
LogP4.43
Rot. Bonds8

About ethyl (2E,3Z)-3-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]-2-(phenylhydrazinylidene)butanoate

ethyl (2E,3Z)-3-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]-2-(phenylhydrazinylidene)butanoate (PubChem CID 6516323) has the molecular formula C19H18F3N5O4 and a molecular weight of 437.38 g/mol. Its IUPAC name is ethyl (2E,3Z)-3-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]-2-(phenylhydrazinylidene)butanoate.

Molecular Properties

Compound Nameethyl (2E,3Z)-3-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]-2-(phenylhydrazinylidene)butanoate
PubChem CID6516323
Molecular FormulaC19H18F3N5O4
Molecular Weight437.38 g/mol
Exact Mass437.13
IUPAC Nameethyl (2E,3Z)-3-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]-2-(phenylhydrazinylidene)butanoate
SMILESCCOC(=O)C(=N/Nc1ccccc1)/C(C)=N\Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C19H18F3N5O4/c1-3-31-18(28)17(26-24-14-7-5-4-6-8-14)12(2)23-25-15-10-9-13(19(20,21)22)11-16(15)27(29)30/h4-11,24-25H,3H2,1-2H3/b23-12-,26-17+
InChIKeyCHONSYOZAGPDFE-KRUVQQTLSA-N
XLogP4.43
TPSA118.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.38
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[2-nitro-4-(trifluoromethoxy)phenyl]hydrazinylidene]propanoate
CID 72526048
ethyl (2Z)-2-[[2-nitro-4-(trifluoromethoxy)phenyl]hydrazinylidene]propanoate
CID 59136011
diethyl 2-[(4-methoxy-2-nitrophenyl)hydrazinylidene]propanedioate
CID 2739559
N-[(Z)-3-methylbutan-2-ylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 6084867
methyl (2Z)-2-cyano-2-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]acetate
CID 138395566
ethyl (2Z,3E)-3-(carbamothioylhydrazinylidene)-2-(phenylhydrazinylidene)butanoate
CID 98518108
5-[(Z)-C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]thiophene-2-carboxylate
CID 8826155
ethyl 2-[2-nitro-5-(trifluoromethyl)anilino]-2-oxoacetate
CID 19990445
ethyl (2E)-2-[(3-nitrophenyl)hydrazinylidene]propanoate
CID 5357576
N-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 18269247
4-[C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]phenol
CID 3257708
ethyl 2-chloro-2-[(4-methyl-2-nitrophenyl)hydrazinylidene]acetate
CID 53395501

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,3Z)-3-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]-2-(phenylhydrazinylidene)butanoate?
The IUPAC name of ethyl (2E,3Z)-3-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]-2-(phenylhydrazinylidene)butanoate (CID 6516323) is ethyl (2E,3Z)-3-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]-2-(phenylhydrazinylidene)butanoate.
What is the SMILES notation for ethyl (2E,3Z)-3-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]-2-(phenylhydrazinylidene)butanoate?
The canonical SMILES for ethyl (2E,3Z)-3-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]-2-(phenylhydrazinylidene)butanoate is CCOC(=O)C(=N/Nc1ccccc1)/C(C)=N\Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of ethyl (2E,3Z)-3-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]-2-(phenylhydrazinylidene)butanoate?
The InChIKey is CHONSYOZAGPDFE-KRUVQQTLSA-N. The full InChI is InChI=1S/C19H18F3N5O4/c1-3-31-18(28)17(26-24-14-7-5-4-6-8-14)12(2)23-25-15-10-9-13(19(20,21)22)11-16(15)27(29)30/h4-11,24-25H,3H2,1-2H3/b23-12-,26-17+.
What are the key properties of ethyl (2E,3Z)-3-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]-2-(phenylhydrazinylidene)butanoate?
ethyl (2E,3Z)-3-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]-2-(phenylhydrazinylidene)butanoate has a molecular weight of 437.38 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,3Z)-3-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]-2-(phenylhydrazinylidene)butanoate is sourced from PubChem (CID 6516323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).