[4-[(E)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chlorobenzoate

C24H19Cl2N3O5 — CID 19661767

IUPAC[4-[(E)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chlorobenzoate
SMILESCOc1cc(/C=N/NC(=O)C(=O)Nc2ccc(C)c(Cl)c2)ccc1OC(=O)c1cccc(Cl)c1
InChIInChI=1S/C24H19Cl2N3O5/c1-14-6-8-18(12-19(14)26)28-22(30)23(31)29-27-13-15-7-9-20(21(10-15)33-2)34-24(32)16-4-3-5-17(25)11-16/h3-13H,1-2H3,(H,28,30)(H,29,31)/b27-13+
InChIKeyJEKBKVFAIHJYSY-UVHMKAGCSA-N
MW500.34 g/mol
LogP4.62
Rot. Bonds6

About [4-[(E)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chlorobenzoate

[4-[(E)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chlorobenzoate (PubChem CID 19661767) has the molecular formula C24H19Cl2N3O5 and a molecular weight of 500.34 g/mol. Its IUPAC name is [4-[(E)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chlorobenzoate.

Molecular Properties

Compound Name[4-[(E)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chlorobenzoate
PubChem CID19661767
Molecular FormulaC24H19Cl2N3O5
Molecular Weight500.34 g/mol
Exact Mass499.07
IUPAC Name[4-[(E)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chlorobenzoate
SMILESCOc1cc(/C=N/NC(=O)C(=O)Nc2ccc(C)c(Cl)c2)ccc1OC(=O)c1cccc(Cl)c1
InChIInChI=1S/C24H19Cl2N3O5/c1-14-6-8-18(12-19(14)26)28-22(30)23(31)29-27-13-15-7-9-20(21(10-15)33-2)34-24(32)16-4-3-5-17(25)11-16/h3-13H,1-2H3,(H,28,30)(H,29,31)/b27-13+
InChIKeyJEKBKVFAIHJYSY-UVHMKAGCSA-N
XLogP4.62
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.34
LogP ≤ 54.62
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

[4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate
CID 4079125
[4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 6117404
N-(3-chloro-4-methylphenyl)-N'-[(4-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
CID 4596393
[2-methoxy-4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 19659419
[4-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 4290170
[4-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 4143597
N-(3-chloro-4-methylphenyl)-N'-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]oxamide
CID 4086690
[4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 6283948
[2-methoxy-4-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 3731815
N-(3-chloro-4-methylphenyl)-N'-[(3-methoxyphenyl)methylideneamino]oxamide
CID 4060161
[4-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 51060495
[4-[[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 4225324

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chlorobenzoate?
The IUPAC name of [4-[(E)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chlorobenzoate (CID 19661767) is [4-[(E)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chlorobenzoate.
What is the SMILES notation for [4-[(E)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chlorobenzoate?
The canonical SMILES for [4-[(E)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chlorobenzoate is COc1cc(/C=N/NC(=O)C(=O)Nc2ccc(C)c(Cl)c2)ccc1OC(=O)c1cccc(Cl)c1.
What is the InChIKey of [4-[(E)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chlorobenzoate?
The InChIKey is JEKBKVFAIHJYSY-UVHMKAGCSA-N. The full InChI is InChI=1S/C24H19Cl2N3O5/c1-14-6-8-18(12-19(14)26)28-22(30)23(31)29-27-13-15-7-9-20(21(10-15)33-2)34-24(32)16-4-3-5-17(25)11-16/h3-13H,1-2H3,(H,28,30)(H,29,31)/b27-13+.
What are the key properties of [4-[(E)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chlorobenzoate?
[4-[(E)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chlorobenzoate has a molecular weight of 500.34 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chlorobenzoate is sourced from PubChem (CID 19661767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).