[3-[(E)-[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate

C23H17Cl2N3O4 — CID 19659836

IUPAC[3-[(E)-[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cccc(/C=N/NC(=O)C(=O)Nc3cccc(Cl)c3Cl)c2)cc1
InChIInChI=1S/C23H17Cl2N3O4/c1-14-8-10-16(11-9-14)23(31)32-17-5-2-4-15(12-17)13-26-28-22(30)21(29)27-19-7-3-6-18(24)20(19)25/h2-13H,1H3,(H,27,29)(H,28,30)/b26-13+
InChIKeyVQGXGYXWNZNHLA-LGJNPRDNSA-N
MW470.31 g/mol
LogP4.61
Rot. Bonds5

About [3-[(E)-[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate

[3-[(E)-[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate (PubChem CID 19659836) has the molecular formula C23H17Cl2N3O4 and a molecular weight of 470.31 g/mol. Its IUPAC name is [3-[(E)-[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[3-[(E)-[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
PubChem CID19659836
Molecular FormulaC23H17Cl2N3O4
Molecular Weight470.31 g/mol
Exact Mass469.06
IUPAC Name[3-[(E)-[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cccc(/C=N/NC(=O)C(=O)Nc3cccc(Cl)c3Cl)c2)cc1
InChIInChI=1S/C23H17Cl2N3O4/c1-14-8-10-16(11-9-14)23(31)32-17-5-2-4-15(12-17)13-26-28-22(30)21(29)27-19-7-3-6-18(24)20(19)25/h2-13H,1H3,(H,27,29)(H,28,30)/b26-13+
InChIKeyVQGXGYXWNZNHLA-LGJNPRDNSA-N
XLogP4.61
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.31
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

[3-[[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 5223092
[3-[[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 5011685
[3-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 5426343
[4-[(Z)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 6283934
[4-[[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 3727933
[3-[(E)-[[2-(4-bromo-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 19659584
[3-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 1001770
N-(2,3-dichlorophenyl)-N'-[(Z)-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]oxamide
CID 126262790
[3-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 51061435
[4-[(E)-[[2-(2,4-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 19661026
N'-[(Z)-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 126177044
[3-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4175696

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The IUPAC name of [3-[(E)-[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate (CID 19659836) is [3-[(E)-[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [3-[(E)-[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [3-[(E)-[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2cccc(/C=N/NC(=O)C(=O)Nc3cccc(Cl)c3Cl)c2)cc1.
What is the InChIKey of [3-[(E)-[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The InChIKey is VQGXGYXWNZNHLA-LGJNPRDNSA-N. The full InChI is InChI=1S/C23H17Cl2N3O4/c1-14-8-10-16(11-9-14)23(31)32-17-5-2-4-15(12-17)13-26-28-22(30)21(29)27-19-7-3-6-18(24)20(19)25/h2-13H,1H3,(H,27,29)(H,28,30)/b26-13+.
What are the key properties of [3-[(E)-[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
[3-[(E)-[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate has a molecular weight of 470.31 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 19659836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).