[4-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

C22H13Cl4N3O4 — CID 4182534

IUPAC[4-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
SMILESO=C(NN=Cc1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C22H13Cl4N3O4/c23-13-3-7-16(18(26)9-13)22(32)33-15-5-1-12(2-6-15)11-27-29-21(31)20(30)28-19-10-14(24)4-8-17(19)25/h1-11H,(H,28,30)(H,29,31)
InChIKeyGKRWNZWZHRFUSD-UHFFFAOYSA-N
MW525.18 g/mol
LogP5.61
Rot. Bonds5

About [4-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

[4-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (PubChem CID 4182534) has the molecular formula C22H13Cl4N3O4 and a molecular weight of 525.18 g/mol. Its IUPAC name is [4-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[4-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
PubChem CID4182534
Molecular FormulaC22H13Cl4N3O4
Molecular Weight525.18 g/mol
Exact Mass522.97
IUPAC Name[4-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
SMILESO=C(NN=Cc1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C22H13Cl4N3O4/c23-13-3-7-16(18(26)9-13)22(32)33-15-5-1-12(2-6-15)11-27-29-21(31)20(30)28-19-10-14(24)4-8-17(19)25/h1-11H,(H,28,30)(H,29,31)
InChIKeyGKRWNZWZHRFUSD-UHFFFAOYSA-N
XLogP5.61
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.18
LogP ≤ 55.61
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'}

Analyze [4-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate with MolForge

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Related Compounds

[4-[(Z)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6060453
[4-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3680853
[4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6164888
N-(2,5-dichlorophenyl)-N'-[(E)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]oxamide
CID 19658498
N-(2,5-dichlorophenyl)-N'-[(4-methylphenyl)methylideneamino]oxamide
CID 3500417
[4-[(benzoylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate
CID 3422845
[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 3555201
[4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 3544117
[4-[(E)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 51060942
[4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 5185562
[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6123495
[4-[(Z)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 41271342

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The IUPAC name of [4-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (CID 4182534) is [4-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [4-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [4-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is O=C(NN=Cc1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1)C(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of [4-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The InChIKey is GKRWNZWZHRFUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl4N3O4/c23-13-3-7-16(18(26)9-13)22(32)33-15-5-1-12(2-6-15)11-27-29-21(31)20(30)28-19-10-14(24)4-8-17(19)25/h1-11H,(H,28,30)(H,29,31).
What are the key properties of [4-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
[4-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate has a molecular weight of 525.18 g/mol, XLogP of 5.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 4182534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).