[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] 5-anilino-5-oxopentanoate

C25H23N5O7 — CID 92652605

IUPAC[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] 5-anilino-5-oxopentanoate
SMILESO=C(CCCC(=O)OC/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1)Nc1ccccc1
InChIInChI=1S/C25H23N5O7/c31-24(26-19-10-5-2-6-11-19)12-7-13-25(32)37-17-22(18-8-3-1-4-9-18)28-27-21-15-14-20(29(33)34)16-23(21)30(35)36/h1-6,8-11,14-16,27H,7,12-13,17H2,(H,26,31)/b28-22+
InChIKeyPSOZROHNDYYTBH-XAYXJRQQSA-N
MW505.49 g/mol
LogP4.67
Rot. Bonds12

About [(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] 5-anilino-5-oxopentanoate

[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] 5-anilino-5-oxopentanoate (PubChem CID 92652605) has the molecular formula C25H23N5O7 and a molecular weight of 505.49 g/mol. Its IUPAC name is [(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] 5-anilino-5-oxopentanoate.

Molecular Properties

Compound Name[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] 5-anilino-5-oxopentanoate
PubChem CID92652605
Molecular FormulaC25H23N5O7
Molecular Weight505.49 g/mol
Exact Mass505.16
IUPAC Name[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] 5-anilino-5-oxopentanoate
SMILESO=C(CCCC(=O)OC/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1)Nc1ccccc1
InChIInChI=1S/C25H23N5O7/c31-24(26-19-10-5-2-6-11-19)12-7-13-25(32)37-17-22(18-8-3-1-4-9-18)28-27-21-15-14-20(29(33)34)16-23(21)30(35)36/h1-6,8-11,14-16,27H,7,12-13,17H2,(H,26,31)/b28-22+
InChIKeyPSOZROHNDYYTBH-XAYXJRQQSA-N
XLogP4.67
TPSA166.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.49
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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

[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] (3S)-3-benzamido-3-phenylpropanoate
CID 98045045
(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-4-phenylbutanoic acid
CID 6306782
[2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] 3-methylbenzoate
CID 3618074
N-[(E)-(2-ethoxy-1-phenylethylidene)amino]-2,4-dinitroaniline
CID 134094248
[(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-(4-phenylphenyl)ethyl] 3-ethylpentanoate
CID 5478191
[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] (2S)-2-benzamido-2-phenylacetate
CID 9499650
2,4-dinitro-N-[(Z)-1-phenylbutylideneamino]aniline
CID 6105223
N-[(E)-(5-chloro-1-phenylpentylidene)amino]-2,4-dinitroaniline
CID 6036510
(5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-5-phenylpentan-2-ol
CID 5369580
[(2E)-2-(4-bromophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl] 2-aminobenzoate
CID 46501789
N-(benzhydrylideneamino)-2,4-dinitroaniline
CID 139071012
[2-(3-nitrophenyl)-2-oxoethyl] 5-oxo-5-(4-phenylsulfanylanilino)pentanoate
CID 3638810

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] 5-anilino-5-oxopentanoate?
The IUPAC name of [(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] 5-anilino-5-oxopentanoate (CID 92652605) is [(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] 5-anilino-5-oxopentanoate.
What is the SMILES notation for [(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] 5-anilino-5-oxopentanoate?
The canonical SMILES for [(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] 5-anilino-5-oxopentanoate is O=C(CCCC(=O)OC/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1)Nc1ccccc1.
What is the InChIKey of [(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] 5-anilino-5-oxopentanoate?
The InChIKey is PSOZROHNDYYTBH-XAYXJRQQSA-N. The full InChI is InChI=1S/C25H23N5O7/c31-24(26-19-10-5-2-6-11-19)12-7-13-25(32)37-17-22(18-8-3-1-4-9-18)28-27-21-15-14-20(29(33)34)16-23(21)30(35)36/h1-6,8-11,14-16,27H,7,12-13,17H2,(H,26,31)/b28-22+.
What are the key properties of [(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] 5-anilino-5-oxopentanoate?
[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] 5-anilino-5-oxopentanoate has a molecular weight of 505.49 g/mol, XLogP of 4.67, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] 5-anilino-5-oxopentanoate is sourced from PubChem (CID 92652605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).