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

C22H15Cl2N3O4 — CID 3680853

IUPAC[4-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESO=C(NN=Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C22H15Cl2N3O4/c23-16-8-11-18(24)19(12-16)26-20(28)21(29)27-25-13-14-6-9-17(10-7-14)31-22(30)15-4-2-1-3-5-15/h1-13H,(H,26,28)(H,27,29)
InChIKeyGJOCWEDVPNSIDM-UHFFFAOYSA-N
MW456.29 g/mol
LogP4.30
Rot. Bonds5

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

[4-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 3680853) has the molecular formula C22H15Cl2N3O4 and a molecular weight of 456.29 g/mol. Its IUPAC name is [4-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate
PubChem CID3680853
Molecular FormulaC22H15Cl2N3O4
Molecular Weight456.29 g/mol
Exact Mass455.04
IUPAC Name[4-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESO=C(NN=Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C22H15Cl2N3O4/c23-16-8-11-18(24)19(12-16)26-20(28)21(29)27-25-13-14-6-9-17(10-7-14)31-22(30)15-4-2-1-3-5-15/h1-13H,(H,26,28)(H,27,29)
InChIKeyGJOCWEDVPNSIDM-UHFFFAOYSA-N
XLogP4.30
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.29
LogP ≤ 54.30
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

[4-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 4182534
[4-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 51060761
[4-[(Z)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6060453
[4-[[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 4165341
[4-[(E)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 51060935
[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
N-(2,5-dichlorophenyl)-N'-[(4-methylphenyl)methylideneamino]oxamide
CID 3500417
N-(2,5-dichlorophenyl)-N'-[(E)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]oxamide
CID 19658498
[4-[(E)-[[2-(2-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 19659295
[4-[(E)-[[2-(4-acetamidoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 19659684
[4-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate
CID 5218670

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate?
The IUPAC name of [4-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate (CID 3680853) is [4-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [4-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate?
The canonical SMILES for [4-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate is O=C(NN=Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of [4-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate?
The InChIKey is GJOCWEDVPNSIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2N3O4/c23-16-8-11-18(24)19(12-16)26-20(28)21(29)27-25-13-14-6-9-17(10-7-14)31-22(30)15-4-2-1-3-5-15/h1-13H,(H,26,28)(H,27,29).
What are the key properties of [4-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate?
[4-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate has a molecular weight of 456.29 g/mol, XLogP of 4.30, 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] benzoate is sourced from PubChem (CID 3680853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).