[4-[[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate

C23H17Cl2N3O5 — CID 4165341

IUPAC[4-[[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
SMILESCOc1ccc(Cl)cc1NC(=O)C(=O)NN=Cc1ccc(OC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C23H17Cl2N3O5/c1-32-20-10-7-17(25)12-19(20)27-21(29)22(30)28-26-13-14-5-8-18(9-6-14)33-23(31)15-3-2-4-16(24)11-15/h2-13H,1H3,(H,27,29)(H,28,30)
InChIKeyBEZCJJZSXGVVEJ-UHFFFAOYSA-N
MW486.31 g/mol
LogP4.31
Rot. Bonds6

About [4-[[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate

[4-[[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate (PubChem CID 4165341) has the molecular formula C23H17Cl2N3O5 and a molecular weight of 486.31 g/mol. Its IUPAC name is [4-[[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate.

Molecular Properties

Compound Name[4-[[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
PubChem CID4165341
Molecular FormulaC23H17Cl2N3O5
Molecular Weight486.31 g/mol
Exact Mass485.05
IUPAC Name[4-[[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
SMILESCOc1ccc(Cl)cc1NC(=O)C(=O)NN=Cc1ccc(OC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C23H17Cl2N3O5/c1-32-20-10-7-17(25)12-19(20)27-21(29)22(30)28-26-13-14-5-8-18(9-6-14)33-23(31)15-3-2-4-16(24)11-15/h2-13H,1H3,(H,27,29)(H,28,30)
InChIKeyBEZCJJZSXGVVEJ-UHFFFAOYSA-N
XLogP4.31
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.31
LogP ≤ 54.31
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-[(Z)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 6074338
[4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 3793766
[2-[[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 4204309
[4-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3680853
[4-[[[2-(3-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 4187456
[3-[(E)-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate
CID 19661790
N-(5-chloro-2-methoxyphenyl)-N'-[(Z)-(4-methylsulfanylphenyl)methylideneamino]oxamide
CID 94847462
[4-[[[2-(3,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 4106194
[4-[[(3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 3702836
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-N-(5-chloro-2-methoxyphenyl)oxamide
CID 94832882
N-(5-chloro-2-methoxyphenyl)-N'-[(2,3-dimethoxyphenyl)methylideneamino]oxamide
CID 4064116
[4-[(Z)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 6283934

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate?
The IUPAC name of [4-[[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate (CID 4165341) is [4-[[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate.
What is the SMILES notation for [4-[[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate?
The canonical SMILES for [4-[[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate is COc1ccc(Cl)cc1NC(=O)C(=O)NN=Cc1ccc(OC(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of [4-[[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate?
The InChIKey is BEZCJJZSXGVVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N3O5/c1-32-20-10-7-17(25)12-19(20)27-21(29)22(30)28-26-13-14-5-8-18(9-6-14)33-23(31)15-3-2-4-16(24)11-15/h2-13H,1H3,(H,27,29)(H,28,30).
What are the key properties of [4-[[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate?
[4-[[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate has a molecular weight of 486.31 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate is sourced from PubChem (CID 4165341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).