[(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-(4-phenylphenyl)ethyl] 3-ethylpentanoate

C27H28N4O6 — CID 5478191

IUPAC[(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-(4-phenylphenyl)ethyl] 3-ethylpentanoate
SMILESCCC(CC)CC(=O)OC/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H28N4O6/c1-3-19(4-2)16-27(32)37-18-25(22-12-10-21(11-13-22)20-8-6-5-7-9-20)29-28-24-15-14-23(30(33)34)17-26(24)31(35)36/h5-15,17,19,28H,3-4,16,18H2,1-2H3/b29-25-
InChIKeyAPHSEGRLWXGHLK-GNVQSUKOSA-N
MW504.54 g/mol
LogP6.36
Rot. Bonds12

About [(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-(4-phenylphenyl)ethyl] 3-ethylpentanoate

[(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-(4-phenylphenyl)ethyl] 3-ethylpentanoate (PubChem CID 5478191) has the molecular formula C27H28N4O6 and a molecular weight of 504.54 g/mol. Its IUPAC name is [(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-(4-phenylphenyl)ethyl] 3-ethylpentanoate.

Molecular Properties

Compound Name[(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-(4-phenylphenyl)ethyl] 3-ethylpentanoate
PubChem CID5478191
Molecular FormulaC27H28N4O6
Molecular Weight504.54 g/mol
Exact Mass504.20
IUPAC Name[(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-(4-phenylphenyl)ethyl] 3-ethylpentanoate
SMILESCCC(CC)CC(=O)OC/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H28N4O6/c1-3-19(4-2)16-27(32)37-18-25(22-12-10-21(11-13-22)20-8-6-5-7-9-20)29-28-24-15-14-23(30(33)34)17-26(24)31(35)36/h5-15,17,19,28H,3-4,16,18H2,1-2H3/b29-25-
InChIKeyAPHSEGRLWXGHLK-GNVQSUKOSA-N
XLogP6.36
TPSA136.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.54
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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
N-[(E)-(2-ethoxy-1-phenylethylidene)amino]-2,4-dinitroaniline
CID 134094248
[2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] 3-methylbenzoate
CID 3618074
[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] 5-anilino-5-oxopentanoate
CID 92652605
[(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
[(2E)-2-(4-bromophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl] 2-aminobenzoate
CID 46501789
(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-4-phenylbutanoic acid
CID 6306782
2,4-dinitro-N-[1-(4-propan-2-ylphenyl)propylideneamino]aniline
CID 4218707
ethyl (4E)-4-(3,4-dimethylphenyl)-4-[(2,4-dinitrophenyl)hydrazinylidene]butanoate
CID 6147446
2,4-dinitro-N-(1-phenylethylideneamino)aniline
CID 15503
(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-3-methylpentanoic acid
CID 14777756

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-(4-phenylphenyl)ethyl] 3-ethylpentanoate?
The IUPAC name of [(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-(4-phenylphenyl)ethyl] 3-ethylpentanoate (CID 5478191) is [(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-(4-phenylphenyl)ethyl] 3-ethylpentanoate.
What is the SMILES notation for [(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-(4-phenylphenyl)ethyl] 3-ethylpentanoate?
The canonical SMILES for [(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-(4-phenylphenyl)ethyl] 3-ethylpentanoate is CCC(CC)CC(=O)OC/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-(4-phenylphenyl)ethyl] 3-ethylpentanoate?
The InChIKey is APHSEGRLWXGHLK-GNVQSUKOSA-N. The full InChI is InChI=1S/C27H28N4O6/c1-3-19(4-2)16-27(32)37-18-25(22-12-10-21(11-13-22)20-8-6-5-7-9-20)29-28-24-15-14-23(30(33)34)17-26(24)31(35)36/h5-15,17,19,28H,3-4,16,18H2,1-2H3/b29-25-.
What are the key properties of [(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-(4-phenylphenyl)ethyl] 3-ethylpentanoate?
[(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-(4-phenylphenyl)ethyl] 3-ethylpentanoate has a molecular weight of 504.54 g/mol, XLogP of 6.36, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-(4-phenylphenyl)ethyl] 3-ethylpentanoate is sourced from PubChem (CID 5478191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).