[2-[[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate

C23H17ClN4O6 — CID 5079254

IUPAC[2-[[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
SMILESCc1ccc(NC(=O)C(=O)NN=Cc2ccccc2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1Cl
InChIInChI=1S/C23H17ClN4O6/c1-14-6-9-17(12-19(14)24)26-21(29)22(30)27-25-13-16-4-2-3-5-20(16)34-23(31)15-7-10-18(11-8-15)28(32)33/h2-13H,1H3,(H,26,29)(H,27,30)
InChIKeyZQUFEYSHNDDWTM-UHFFFAOYSA-N
MW480.86 g/mol
LogP3.86
Rot. Bonds6

About [2-[[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate

[2-[[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (PubChem CID 5079254) has the molecular formula C23H17ClN4O6 and a molecular weight of 480.86 g/mol. Its IUPAC name is [2-[[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-[[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
PubChem CID5079254
Molecular FormulaC23H17ClN4O6
Molecular Weight480.86 g/mol
Exact Mass480.08
IUPAC Name[2-[[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
SMILESCc1ccc(NC(=O)C(=O)NN=Cc2ccccc2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1Cl
InChIInChI=1S/C23H17ClN4O6/c1-14-6-9-17(12-19(14)24)26-21(29)22(30)27-25-13-16-4-2-3-5-20(16)34-23(31)15-7-10-18(11-8-15)28(32)33/h2-13H,1H3,(H,26,29)(H,27,30)
InChIKeyZQUFEYSHNDDWTM-UHFFFAOYSA-N
XLogP3.86
TPSA140.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.86
LogP ≤ 53.86
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

[2-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126231239
[2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126231372
[2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126228407
[2-[(Z)-[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6290283
N'-[(Z)-(2-chlorophenyl)methylideneamino]-N-(4-nitrophenyl)oxamide
CID 94833568
N-(3-chloro-4-methylphenyl)-N'-[(Z)-(2-hydroxyphenyl)methylideneamino]oxamide
CID 136909047
[2-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 5457549
[2-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1100671
methyl 2-[[2-[(2E)-2-[[2-(4-nitrobenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19661418
[2-[(E)-[[2-(3,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 19658427
[2-[(E)-[(4-chloro-1-methylpyrazole-5-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 6874154
[2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 126230952

Frequently Asked Questions

What is the IUPAC name of [2-[[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The IUPAC name of [2-[[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (CID 5079254) is [2-[[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.
What is the SMILES notation for [2-[[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The canonical SMILES for [2-[[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is Cc1ccc(NC(=O)C(=O)NN=Cc2ccccc2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1Cl.
What is the InChIKey of [2-[[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The InChIKey is ZQUFEYSHNDDWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O6/c1-14-6-9-17(12-19(14)24)26-21(29)22(30)27-25-13-16-4-2-3-5-20(16)34-23(31)15-7-10-18(11-8-15)28(32)33/h2-13H,1H3,(H,26,29)(H,27,30).
What are the key properties of [2-[[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
[2-[[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate has a molecular weight of 480.86 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 5079254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).