[4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

C23H16Cl3N3O4 — CID 6164888

IUPAC[4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
SMILESCc1c(Cl)cccc1NC(=O)C(=O)N/N=C\c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C23H16Cl3N3O4/c1-13-18(25)3-2-4-20(13)28-21(30)22(31)29-27-12-14-5-8-16(9-6-14)33-23(32)17-10-7-15(24)11-19(17)26/h2-12H,1H3,(H,28,30)(H,29,31)/b27-12-
InChIKeyASARIPFVLXWAQV-PPDIBHTLSA-N
MW504.76 g/mol
LogP5.26
Rot. Bonds5

About [4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

[4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (PubChem CID 6164888) has the molecular formula C23H16Cl3N3O4 and a molecular weight of 504.76 g/mol. Its IUPAC name is [4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
PubChem CID6164888
Molecular FormulaC23H16Cl3N3O4
Molecular Weight504.76 g/mol
Exact Mass503.02
IUPAC Name[4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
SMILESCc1c(Cl)cccc1NC(=O)C(=O)N/N=C\c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C23H16Cl3N3O4/c1-13-18(25)3-2-4-20(13)28-21(30)22(31)29-27-12-14-5-8-16(9-6-14)33-23(32)17-10-7-15(24)11-19(17)26/h2-12H,1H3,(H,28,30)(H,29,31)/b27-12-
InChIKeyASARIPFVLXWAQV-PPDIBHTLSA-N
XLogP5.26
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.76
LogP ≤ 55.26
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-[(Z)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6060453
[4-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 4182534
[4-[[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 4988124
[4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 6019671
N-(3-chloro-2-methylphenyl)-N'-[(4-chlorophenyl)methylideneamino]oxamide
CID 3686898
[4-[(E)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 51060942
[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
[4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 5185562
[4-[(benzoylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate
CID 3422845
[4-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3680853
[4-[(E)-[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 51060665

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The IUPAC name of [4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (CID 6164888) is [4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is Cc1c(Cl)cccc1NC(=O)C(=O)N/N=C\c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of [4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The InChIKey is ASARIPFVLXWAQV-PPDIBHTLSA-N. The full InChI is InChI=1S/C23H16Cl3N3O4/c1-13-18(25)3-2-4-20(13)28-21(30)22(31)29-27-12-14-5-8-16(9-6-14)33-23(32)17-10-7-15(24)11-19(17)26/h2-12H,1H3,(H,28,30)(H,29,31)/b27-12-.
What are the key properties of [4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
[4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate has a molecular weight of 504.76 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 6164888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).