[4-[[[2-(2,5-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate

C24H20N4O6 — CID 3562143

IUPAC[4-[[[2-(2,5-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
SMILESCc1ccc(C)c(NC(=O)C(=O)NN=Cc2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1
InChIInChI=1S/C24H20N4O6/c1-15-3-4-16(2)21(13-15)26-22(29)23(30)27-25-14-17-5-11-20(12-6-17)34-24(31)18-7-9-19(10-8-18)28(32)33/h3-14H,1-2H3,(H,26,29)(H,27,30)
InChIKeyOVDOLUCYCOCEEP-UHFFFAOYSA-N
MW460.45 g/mol
LogP3.52
Rot. Bonds6

About [4-[[[2-(2,5-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate

[4-[[[2-(2,5-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (PubChem CID 3562143) has the molecular formula C24H20N4O6 and a molecular weight of 460.45 g/mol. Its IUPAC name is [4-[[[2-(2,5-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[4-[[[2-(2,5-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
PubChem CID3562143
Molecular FormulaC24H20N4O6
Molecular Weight460.45 g/mol
Exact Mass460.14
IUPAC Name[4-[[[2-(2,5-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
SMILESCc1ccc(C)c(NC(=O)C(=O)NN=Cc2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1
InChIInChI=1S/C24H20N4O6/c1-15-3-4-16(2)21(13-15)26-22(29)23(30)27-25-14-17-5-11-20(12-6-17)34-24(31)18-7-9-19(10-8-18)28(32)33/h3-14H,1-2H3,(H,26,29)(H,27,30)
InChIKeyOVDOLUCYCOCEEP-UHFFFAOYSA-N
XLogP3.52
TPSA140.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-[[2-(3,5-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 19661644
[4-[(E)-[[2-(2,4-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 19661026
[4-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1270719
[4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 94844462
[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6002745
N,N'-bis[(Z)-(4-nitrophenyl)methylideneamino]oxamide
CID 6163815
[4-(hydroxyiminomethyl)phenyl] 4-nitrobenzoate
CID 23822226
[4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 51060821
[4-[(Z)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 6283934
[4-[(Z)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 6074338
[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 3128054
[4-[(acetylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 5115377

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(2,5-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The IUPAC name of [4-[[[2-(2,5-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (CID 3562143) is [4-[[[2-(2,5-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.
What is the SMILES notation for [4-[[[2-(2,5-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The canonical SMILES for [4-[[[2-(2,5-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is Cc1ccc(C)c(NC(=O)C(=O)NN=Cc2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1.
What is the InChIKey of [4-[[[2-(2,5-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The InChIKey is OVDOLUCYCOCEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O6/c1-15-3-4-16(2)21(13-15)26-22(29)23(30)27-25-14-17-5-11-20(12-6-17)34-24(31)18-7-9-19(10-8-18)28(32)33/h3-14H,1-2H3,(H,26,29)(H,27,30).
What are the key properties of [4-[[[2-(2,5-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
[4-[[[2-(2,5-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate has a molecular weight of 460.45 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(2,5-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 3562143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).