[2-methoxy-4-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate

C24H19Cl2N3O6 — CID 5061274

IUPAC[2-methoxy-4-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
SMILESCOc1ccccc1NC(=O)C(=O)NN=Cc1ccc(OC(=O)c2ccc(Cl)c(Cl)c2)c(OC)c1
InChIInChI=1S/C24H19Cl2N3O6/c1-33-19-6-4-3-5-18(19)28-22(30)23(31)29-27-13-14-7-10-20(21(11-14)34-2)35-24(32)15-8-9-16(25)17(26)12-15/h3-13H,1-2H3,(H,28,30)(H,29,31)
InChIKeyQLUIBANNALTASZ-UHFFFAOYSA-N
MW516.34 g/mol
LogP4.32
Rot. Bonds7

About [2-methoxy-4-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate

[2-methoxy-4-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate (PubChem CID 5061274) has the molecular formula C24H19Cl2N3O6 and a molecular weight of 516.34 g/mol. Its IUPAC name is [2-methoxy-4-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
PubChem CID5061274
Molecular FormulaC24H19Cl2N3O6
Molecular Weight516.34 g/mol
Exact Mass515.07
IUPAC Name[2-methoxy-4-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
SMILESCOc1ccccc1NC(=O)C(=O)NN=Cc1ccc(OC(=O)c2ccc(Cl)c(Cl)c2)c(OC)c1
InChIInChI=1S/C24H19Cl2N3O6/c1-33-19-6-4-3-5-18(19)28-22(30)23(31)29-27-13-14-7-10-20(21(11-14)34-2)35-24(32)15-8-9-16(25)17(26)12-15/h3-13H,1-2H3,(H,28,30)(H,29,31)
InChIKeyQLUIBANNALTASZ-UHFFFAOYSA-N
XLogP4.32
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.34
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 4143597
[2-ethoxy-4-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 4984769
[4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 6117404
N-(2-chlorophenyl)-N'-[(3,4-dimethoxyphenyl)methylideneamino]oxamide
CID 4992748
[4-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 3670411
[4-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 4583461
[2-methoxy-4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
CID 4243627
[2-methoxy-4-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3715479
[4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 6283948
N'-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)oxamide
CID 8931569
[2-methoxy-4-[[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
CID 3697887

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate?
The IUPAC name of [2-methoxy-4-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate (CID 5061274) is [2-methoxy-4-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate.
What is the SMILES notation for [2-methoxy-4-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate?
The canonical SMILES for [2-methoxy-4-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate is COc1ccccc1NC(=O)C(=O)NN=Cc1ccc(OC(=O)c2ccc(Cl)c(Cl)c2)c(OC)c1.
What is the InChIKey of [2-methoxy-4-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate?
The InChIKey is QLUIBANNALTASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N3O6/c1-33-19-6-4-3-5-18(19)28-22(30)23(31)29-27-13-14-7-10-20(21(11-14)34-2)35-24(32)15-8-9-16(25)17(26)12-15/h3-13H,1-2H3,(H,28,30)(H,29,31).
What are the key properties of [2-methoxy-4-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate?
[2-methoxy-4-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate has a molecular weight of 516.34 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate is sourced from PubChem (CID 5061274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).