[4-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate

C23H16Cl3N3O5 — CID 4290170

IUPAC[4-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
SMILESCOc1cc(C=NNC(=O)C(=O)Nc2ccc(Cl)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H16Cl3N3O5/c1-33-20-10-13(2-9-19(20)34-23(32)17-8-5-15(25)11-18(17)26)12-27-29-22(31)21(30)28-16-6-3-14(24)4-7-16/h2-12H,1H3,(H,28,30)(H,29,31)
InChIKeyUNEXMQYNNMBXGF-UHFFFAOYSA-N
MW520.76 g/mol
LogP4.96
Rot. Bonds6

About [4-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate

[4-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate (PubChem CID 4290170) has the molecular formula C23H16Cl3N3O5 and a molecular weight of 520.76 g/mol. Its IUPAC name is [4-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[4-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
PubChem CID4290170
Molecular FormulaC23H16Cl3N3O5
Molecular Weight520.76 g/mol
Exact Mass519.02
IUPAC Name[4-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
SMILESCOc1cc(C=NNC(=O)C(=O)Nc2ccc(Cl)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H16Cl3N3O5/c1-33-20-10-13(2-9-19(20)34-23(32)17-8-5-15(25)11-18(17)26)12-27-29-22(31)21(30)28-16-6-3-14(24)4-7-16/h2-12H,1H3,(H,28,30)(H,29,31)
InChIKeyUNEXMQYNNMBXGF-UHFFFAOYSA-N
XLogP4.96
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.76
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[2-methoxy-4-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 3731815
[4-[[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 3846954
[4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 3265093
[2-ethoxy-4-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 3697888
[4-[(Z)-[(2-chloro-4-methylbenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 41002107
[4-[[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 3642298
[2-methoxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 4276953
[4-[[(2-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 4290172
[4-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 4583461
[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 6303373
[4-[(dodecanoylhydrazinylidene)methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 4192649
2,4-dichloro-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]benzamide
CID 6036717

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate?
The IUPAC name of [4-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate (CID 4290170) is [4-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [4-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [4-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate is COc1cc(C=NNC(=O)C(=O)Nc2ccc(Cl)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of [4-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate?
The InChIKey is UNEXMQYNNMBXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl3N3O5/c1-33-20-10-13(2-9-19(20)34-23(32)17-8-5-15(25)11-18(17)26)12-27-29-22(31)21(30)28-16-6-3-14(24)4-7-16/h2-12H,1H3,(H,28,30)(H,29,31).
What are the key properties of [4-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate?
[4-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate has a molecular weight of 520.76 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 4290170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).