ethyl (4Z)-4-[(4-chlorophenyl)hydrazinylidene]-4-nitro-3-phenylbutanoate

C18H18ClN3O4 — CID 11257368

IUPACethyl (4Z)-4-[(4-chlorophenyl)hydrazinylidene]-4-nitro-3-phenylbutanoate
SMILESCCOC(=O)CC(/C(=N/Nc1ccc(Cl)cc1)[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C18H18ClN3O4/c1-2-26-17(23)12-16(13-6-4-3-5-7-13)18(22(24)25)21-20-15-10-8-14(19)9-11-15/h3-11,16,20H,2,12H2,1H3/b21-18-
InChIKeyUNQWKXCDZJFLDH-UZYVYHOESA-N
MW375.81 g/mol
LogP4.08
Rot. Bonds7

About ethyl (4Z)-4-[(4-chlorophenyl)hydrazinylidene]-4-nitro-3-phenylbutanoate

ethyl (4Z)-4-[(4-chlorophenyl)hydrazinylidene]-4-nitro-3-phenylbutanoate (PubChem CID 11257368) has the molecular formula C18H18ClN3O4 and a molecular weight of 375.81 g/mol. Its IUPAC name is ethyl (4Z)-4-[(4-chlorophenyl)hydrazinylidene]-4-nitro-3-phenylbutanoate.

Molecular Properties

Compound Nameethyl (4Z)-4-[(4-chlorophenyl)hydrazinylidene]-4-nitro-3-phenylbutanoate
PubChem CID11257368
Molecular FormulaC18H18ClN3O4
Molecular Weight375.81 g/mol
Exact Mass375.10
IUPAC Nameethyl (4Z)-4-[(4-chlorophenyl)hydrazinylidene]-4-nitro-3-phenylbutanoate
SMILESCCOC(=O)CC(/C(=N/Nc1ccc(Cl)cc1)[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C18H18ClN3O4/c1-2-26-17(23)12-16(13-6-4-3-5-7-13)18(22(24)25)21-20-15-10-8-14(19)9-11-15/h3-11,16,20H,2,12H2,1H3/b21-18-
InChIKeyUNQWKXCDZJFLDH-UZYVYHOESA-N
XLogP4.08
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[(4-chlorophenyl)hydrazinylidene]-2-phenylacetate
CID 87540078
4-chloro-N-[(E)-1-nitropropylideneamino]aniline
CID 50886820
ethyl 4-(butylamino)-4-oxo-3-phenylbutanoate
CID 10802492
ethyl 2-bromo-2-[(4-chlorophenyl)hydrazinylidene]acetate
CID 71443533
diethyl 2-[anilino-(4-chlorophenyl)methyl]butanedioate
CID 16753203
diethyl 2-[(2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-cyano-1-phenylethylidene]propanedioate
CID 134868912
ethyl (2Z)-2-[(4-nitrophenyl)hydrazinylidene]-2-phenylacetate
CID 139126030
ethyl 3-(4-chlorophenyl)-5-oxo-5-phenylpentanoate
CID 11695630
chlorobenzene;ethyl 2-hydroxyacetate
CID 174326812
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
diethyl 2-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]propanedioate
CID 10598033
ethyl 2-[(4-chlorophenyl)methylideneamino]-2-phenylacetate
CID 10662075

Frequently Asked Questions

What is the IUPAC name of ethyl (4Z)-4-[(4-chlorophenyl)hydrazinylidene]-4-nitro-3-phenylbutanoate?
The IUPAC name of ethyl (4Z)-4-[(4-chlorophenyl)hydrazinylidene]-4-nitro-3-phenylbutanoate (CID 11257368) is ethyl (4Z)-4-[(4-chlorophenyl)hydrazinylidene]-4-nitro-3-phenylbutanoate.
What is the SMILES notation for ethyl (4Z)-4-[(4-chlorophenyl)hydrazinylidene]-4-nitro-3-phenylbutanoate?
The canonical SMILES for ethyl (4Z)-4-[(4-chlorophenyl)hydrazinylidene]-4-nitro-3-phenylbutanoate is CCOC(=O)CC(/C(=N/Nc1ccc(Cl)cc1)[N+](=O)[O-])c1ccccc1.
What is the InChIKey of ethyl (4Z)-4-[(4-chlorophenyl)hydrazinylidene]-4-nitro-3-phenylbutanoate?
The InChIKey is UNQWKXCDZJFLDH-UZYVYHOESA-N. The full InChI is InChI=1S/C18H18ClN3O4/c1-2-26-17(23)12-16(13-6-4-3-5-7-13)18(22(24)25)21-20-15-10-8-14(19)9-11-15/h3-11,16,20H,2,12H2,1H3/b21-18-.
What are the key properties of ethyl (4Z)-4-[(4-chlorophenyl)hydrazinylidene]-4-nitro-3-phenylbutanoate?
ethyl (4Z)-4-[(4-chlorophenyl)hydrazinylidene]-4-nitro-3-phenylbutanoate has a molecular weight of 375.81 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4Z)-4-[(4-chlorophenyl)hydrazinylidene]-4-nitro-3-phenylbutanoate is sourced from PubChem (CID 11257368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).