[3-[(E)-[[2-(2,4-dimethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate

C24H20BrN3O6 — CID 19661053

IUPAC[3-[(E)-[[2-(2,4-dimethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
SMILESCOc1ccc(NC(=O)C(=O)N/N=C/c2cccc(OC(=O)c3ccccc3Br)c2)c(OC)c1
InChIInChI=1S/C24H20BrN3O6/c1-32-16-10-11-20(21(13-16)33-2)27-22(29)23(30)28-26-14-15-6-5-7-17(12-15)34-24(31)18-8-3-4-9-19(18)25/h3-14H,1-2H3,(H,27,29)(H,28,30)/b26-14+
InChIKeyIIOCFYWQNNDWFY-VULFUBBASA-N
MW526.34 g/mol
LogP3.77
Rot. Bonds7

About [3-[(E)-[[2-(2,4-dimethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate

[3-[(E)-[[2-(2,4-dimethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate (PubChem CID 19661053) has the molecular formula C24H20BrN3O6 and a molecular weight of 526.34 g/mol. Its IUPAC name is [3-[(E)-[[2-(2,4-dimethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate.

Molecular Properties

Compound Name[3-[(E)-[[2-(2,4-dimethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
PubChem CID19661053
Molecular FormulaC24H20BrN3O6
Molecular Weight526.34 g/mol
Exact Mass525.05
IUPAC Name[3-[(E)-[[2-(2,4-dimethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
SMILESCOc1ccc(NC(=O)C(=O)N/N=C/c2cccc(OC(=O)c3ccccc3Br)c2)c(OC)c1
InChIInChI=1S/C24H20BrN3O6/c1-32-16-10-11-20(21(13-16)33-2)27-22(29)23(30)28-26-14-15-6-5-7-17(12-15)34-24(31)18-8-3-4-9-19(18)25/h3-14H,1-2H3,(H,27,29)(H,28,30)/b26-14+
InChIKeyIIOCFYWQNNDWFY-VULFUBBASA-N
XLogP3.77
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.34
LogP ≤ 53.77
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

[3-[[[2-(2,4-dimethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate
CID 4639823
[3-[(E)-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate
CID 19661790
N-(2,4-dimethoxyphenyl)-N'-[(4-methoxyphenyl)methylideneamino]oxamide
CID 4559899
N-(2,4-dimethoxyphenyl)-N'-[(2-methoxyphenyl)methylideneamino]oxamide
CID 4133149
N-(2,4-dimethoxyphenyl)-N'-[(Z)-(3-nitrophenyl)methylideneamino]oxamide
CID 6017944
N-(2,4-dimethoxyphenyl)-N'-[(4-methylphenyl)methylideneamino]oxamide
CID 4118036
[3-[[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 5190815
[4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate
CID 3444524
[4-[[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 4988124
N-(2-fluorophenyl)-N'-[(Z)-(3-methoxyphenyl)methylideneamino]oxamide
CID 6174024
[3-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 51061435
[3-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 1246979

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-[[2-(2,4-dimethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate?
The IUPAC name of [3-[(E)-[[2-(2,4-dimethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate (CID 19661053) is [3-[(E)-[[2-(2,4-dimethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate.
What is the SMILES notation for [3-[(E)-[[2-(2,4-dimethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate?
The canonical SMILES for [3-[(E)-[[2-(2,4-dimethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate is COc1ccc(NC(=O)C(=O)N/N=C/c2cccc(OC(=O)c3ccccc3Br)c2)c(OC)c1.
What is the InChIKey of [3-[(E)-[[2-(2,4-dimethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate?
The InChIKey is IIOCFYWQNNDWFY-VULFUBBASA-N. The full InChI is InChI=1S/C24H20BrN3O6/c1-32-16-10-11-20(21(13-16)33-2)27-22(29)23(30)28-26-14-15-6-5-7-17(12-15)34-24(31)18-8-3-4-9-19(18)25/h3-14H,1-2H3,(H,27,29)(H,28,30)/b26-14+.
What are the key properties of [3-[(E)-[[2-(2,4-dimethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate?
[3-[(E)-[[2-(2,4-dimethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate has a molecular weight of 526.34 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-[[2-(2,4-dimethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate is sourced from PubChem (CID 19661053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).