[2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] 3-methylbenzoate

C22H18N4O6 — CID 3618074

IUPAC[2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2)c1
InChIInChI=1S/C22H18N4O6/c1-15-6-5-9-17(12-15)22(27)32-14-20(16-7-3-2-4-8-16)24-23-19-11-10-18(25(28)29)13-21(19)26(30)31/h2-13,23H,14H2,1H3
InChIKeyIMUSRCSGESEAQM-UHFFFAOYSA-N
MW434.41 g/mol
LogP4.48
Rot. Bonds8

About [2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] 3-methylbenzoate

[2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] 3-methylbenzoate (PubChem CID 3618074) has the molecular formula C22H18N4O6 and a molecular weight of 434.41 g/mol. Its IUPAC name is [2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] 3-methylbenzoate.

Molecular Properties

Compound Name[2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] 3-methylbenzoate
PubChem CID3618074
Molecular FormulaC22H18N4O6
Molecular Weight434.41 g/mol
Exact Mass434.12
IUPAC Name[2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2)c1
InChIInChI=1S/C22H18N4O6/c1-15-6-5-9-17(12-15)22(27)32-14-20(16-7-3-2-4-8-16)24-23-19-11-10-18(25(28)29)13-21(19)26(30)31/h2-13,23H,14H2,1H3
InChIKeyIMUSRCSGESEAQM-UHFFFAOYSA-N
XLogP4.48
TPSA136.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 54.48
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

N-[(E)-(2-ethoxy-1-phenylethylidene)amino]-2,4-dinitroaniline
CID 134094248
[(2E)-2-(4-bromophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl] 2-aminobenzoate
CID 46501789
[(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
(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-4-phenylbutanoic acid
CID 6306782
[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] (3S)-3-benzamido-3-phenylpropanoate
CID 98045045
[(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-(4-phenylphenyl)ethyl] 3-ethylpentanoate
CID 5478191
[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] 5-anilino-5-oxopentanoate
CID 92652605
(5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-5-phenylpentan-2-ol
CID 5369580
2,4-dinitro-N-(1-phenylethylideneamino)aniline
CID 15503
N-[(E)-[2-bromo-1-(4-methylphenyl)ethylidene]amino]-2,4-dinitroaniline
CID 21203175
N-(benzhydrylideneamino)-2,4-dinitroaniline
CID 139071012

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] 3-methylbenzoate?
The IUPAC name of [2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] 3-methylbenzoate (CID 3618074) is [2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] 3-methylbenzoate.
What is the SMILES notation for [2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] 3-methylbenzoate?
The canonical SMILES for [2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] 3-methylbenzoate is Cc1cccc(C(=O)OCC(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2)c1.
What is the InChIKey of [2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] 3-methylbenzoate?
The InChIKey is IMUSRCSGESEAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O6/c1-15-6-5-9-17(12-15)22(27)32-14-20(16-7-3-2-4-8-16)24-23-19-11-10-18(25(28)29)13-21(19)26(30)31/h2-13,23H,14H2,1H3.
What are the key properties of [2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] 3-methylbenzoate?
[2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] 3-methylbenzoate has a molecular weight of 434.41 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] 3-methylbenzoate is sourced from PubChem (CID 3618074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).