[4-[(E)-[[2-(3,5-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate

C24H20N4O6 — CID 19661644

IUPAC[4-[(E)-[[2-(3,5-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
SMILESCc1cc(C)cc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1
InChIInChI=1S/C24H20N4O6/c1-15-11-16(2)13-19(12-15)26-22(29)23(30)27-25-14-17-3-9-21(10-4-17)34-24(31)18-5-7-20(8-6-18)28(32)33/h3-14H,1-2H3,(H,26,29)(H,27,30)/b25-14+
InChIKeyWGHWNFAPVRCKEY-AFUMVMLFSA-N
MW460.45 g/mol
LogP3.52
Rot. Bonds6

About [4-[(E)-[[2-(3,5-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate

[4-[(E)-[[2-(3,5-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (PubChem CID 19661644) has the molecular formula C24H20N4O6 and a molecular weight of 460.45 g/mol. Its IUPAC name is [4-[(E)-[[2-(3,5-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[4-[(E)-[[2-(3,5-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
PubChem CID19661644
Molecular FormulaC24H20N4O6
Molecular Weight460.45 g/mol
Exact Mass460.14
IUPAC Name[4-[(E)-[[2-(3,5-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
SMILESCc1cc(C)cc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1
InChIInChI=1S/C24H20N4O6/c1-15-11-16(2)13-19(12-15)26-22(29)23(30)27-25-14-17-3-9-21(10-4-17)34-24(31)18-5-7-20(8-6-18)28(32)33/h3-14H,1-2H3,(H,26,29)(H,27,30)/b25-14+
InChIKeyWGHWNFAPVRCKEY-AFUMVMLFSA-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-[[[2-(2,5-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 3562143
[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6002745
[4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 51060821
N-(4-carbamoylphenyl)-N'-[(E)-(4-nitrophenyl)methylideneamino]oxamide
CID 19661491
N-(4-ethoxyphenyl)-N'-[(Z)-(4-nitrophenyl)methylideneamino]oxamide
CID 6187350
[4-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1270719
[4-[(E)-[[2-(2,4-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 19661026
N,N'-bis[(Z)-(4-nitrophenyl)methylideneamino]oxamide
CID 6163815
[4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 51060162
[4-[(E)-[[2-(4-acetamidoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 19659684
[4-[[(4-nitrophenyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate
CID 3560230
[4-[(Z)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 6185422

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[[2-(3,5-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The IUPAC name of [4-[(E)-[[2-(3,5-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (CID 19661644) is [4-[(E)-[[2-(3,5-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.
What is the SMILES notation for [4-[(E)-[[2-(3,5-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The canonical SMILES for [4-[(E)-[[2-(3,5-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is Cc1cc(C)cc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1.
What is the InChIKey of [4-[(E)-[[2-(3,5-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The InChIKey is WGHWNFAPVRCKEY-AFUMVMLFSA-N. The full InChI is InChI=1S/C24H20N4O6/c1-15-11-16(2)13-19(12-15)26-22(29)23(30)27-25-14-17-3-9-21(10-4-17)34-24(31)18-5-7-20(8-6-18)28(32)33/h3-14H,1-2H3,(H,26,29)(H,27,30)/b25-14+.
What are the key properties of [4-[(E)-[[2-(3,5-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
[4-[(E)-[[2-(3,5-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-[(E)-[[2-(3,5-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 19661644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).