ethyl (4E)-4-(3,4-dimethylphenyl)-4-[(2,4-dinitrophenyl)hydrazinylidene]butanoate

C20H22N4O6 — CID 6147446

IUPACethyl (4E)-4-(3,4-dimethylphenyl)-4-[(2,4-dinitrophenyl)hydrazinylidene]butanoate
SMILESCCOC(=O)CC/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(C)c(C)c1
InChIInChI=1S/C20H22N4O6/c1-4-30-20(25)10-9-17(15-6-5-13(2)14(3)11-15)21-22-18-8-7-16(23(26)27)12-19(18)24(28)29/h5-8,11-12,22H,4,9-10H2,1-3H3/b21-17+
InChIKeyTXTWOVDWTXOAFK-HEHNFIMWSA-N
MW414.42 g/mol
LogP4.28
Rot. Bonds9

About ethyl (4E)-4-(3,4-dimethylphenyl)-4-[(2,4-dinitrophenyl)hydrazinylidene]butanoate

ethyl (4E)-4-(3,4-dimethylphenyl)-4-[(2,4-dinitrophenyl)hydrazinylidene]butanoate (PubChem CID 6147446) has the molecular formula C20H22N4O6 and a molecular weight of 414.42 g/mol. Its IUPAC name is ethyl (4E)-4-(3,4-dimethylphenyl)-4-[(2,4-dinitrophenyl)hydrazinylidene]butanoate.

Molecular Properties

Compound Nameethyl (4E)-4-(3,4-dimethylphenyl)-4-[(2,4-dinitrophenyl)hydrazinylidene]butanoate
PubChem CID6147446
Molecular FormulaC20H22N4O6
Molecular Weight414.42 g/mol
Exact Mass414.15
IUPAC Nameethyl (4E)-4-(3,4-dimethylphenyl)-4-[(2,4-dinitrophenyl)hydrazinylidene]butanoate
SMILESCCOC(=O)CC/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(C)c(C)c1
InChIInChI=1S/C20H22N4O6/c1-4-30-20(25)10-9-17(15-6-5-13(2)14(3)11-15)21-22-18-8-7-16(23(26)27)12-19(18)24(28)29/h5-8,11-12,22H,4,9-10H2,1-3H3/b21-17+
InChIKeyTXTWOVDWTXOAFK-HEHNFIMWSA-N
XLogP4.28
TPSA136.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 54.28
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-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-2,4-dinitroaniline
CID 6154139
diethyl (3Z)-3-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxohexanedioate
CID 42647602
ethyl (3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]pentanoate
CID 43835354
2,4-dinitro-N-[(Z)-1-phenylbutylideneamino]aniline
CID 6105223
(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-4-phenylbutanoic acid
CID 6306782
ethyl 4-(2,4-dinitroanilino)butanoate
CID 2836112
ethyl (2E)-2-amino-2-[(2,4-dinitrophenyl)hydrazinylidene]acetate
CID 10685397
ethyl 2-[(2,4-dinitroanilino)diazenyl]acetate
CID 134985198
N-[(E)-[2-bromo-1-(4-methylphenyl)ethylidene]amino]-2,4-dinitroaniline
CID 21203175
N-[(E)-(2-ethoxy-1-phenylethylidene)amino]-2,4-dinitroaniline
CID 134094248
2,4-dinitro-N-[1-(4-propan-2-ylphenyl)propylideneamino]aniline
CID 4218707
[(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-(4-phenylphenyl)ethyl] 3-ethylpentanoate
CID 5478191

Frequently Asked Questions

What is the IUPAC name of ethyl (4E)-4-(3,4-dimethylphenyl)-4-[(2,4-dinitrophenyl)hydrazinylidene]butanoate?
The IUPAC name of ethyl (4E)-4-(3,4-dimethylphenyl)-4-[(2,4-dinitrophenyl)hydrazinylidene]butanoate (CID 6147446) is ethyl (4E)-4-(3,4-dimethylphenyl)-4-[(2,4-dinitrophenyl)hydrazinylidene]butanoate.
What is the SMILES notation for ethyl (4E)-4-(3,4-dimethylphenyl)-4-[(2,4-dinitrophenyl)hydrazinylidene]butanoate?
The canonical SMILES for ethyl (4E)-4-(3,4-dimethylphenyl)-4-[(2,4-dinitrophenyl)hydrazinylidene]butanoate is CCOC(=O)CC/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(C)c(C)c1.
What is the InChIKey of ethyl (4E)-4-(3,4-dimethylphenyl)-4-[(2,4-dinitrophenyl)hydrazinylidene]butanoate?
The InChIKey is TXTWOVDWTXOAFK-HEHNFIMWSA-N. The full InChI is InChI=1S/C20H22N4O6/c1-4-30-20(25)10-9-17(15-6-5-13(2)14(3)11-15)21-22-18-8-7-16(23(26)27)12-19(18)24(28)29/h5-8,11-12,22H,4,9-10H2,1-3H3/b21-17+.
What are the key properties of ethyl (4E)-4-(3,4-dimethylphenyl)-4-[(2,4-dinitrophenyl)hydrazinylidene]butanoate?
ethyl (4E)-4-(3,4-dimethylphenyl)-4-[(2,4-dinitrophenyl)hydrazinylidene]butanoate has a molecular weight of 414.42 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E)-4-(3,4-dimethylphenyl)-4-[(2,4-dinitrophenyl)hydrazinylidene]butanoate is sourced from PubChem (CID 6147446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).