[4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate

C25H22BrN3O6 — CID 3444524

IUPAC[4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate
SMILESCCOc1ccc(NC(=O)C(=O)NN=Cc2ccc(OC(=O)c3ccccc3Br)c(OC)c2)cc1
InChIInChI=1S/C25H22BrN3O6/c1-3-34-18-11-9-17(10-12-18)28-23(30)24(31)29-27-15-16-8-13-21(22(14-16)33-2)35-25(32)19-6-4-5-7-20(19)26/h4-15H,3H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyXWTGLLDKXRJYIO-UHFFFAOYSA-N
MW540.37 g/mol
LogP4.16
Rot. Bonds8

About [4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate

[4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate (PubChem CID 3444524) has the molecular formula C25H22BrN3O6 and a molecular weight of 540.37 g/mol. Its IUPAC name is [4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate.

Molecular Properties

Compound Name[4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate
PubChem CID3444524
Molecular FormulaC25H22BrN3O6
Molecular Weight540.37 g/mol
Exact Mass539.07
IUPAC Name[4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate
SMILESCCOc1ccc(NC(=O)C(=O)NN=Cc2ccc(OC(=O)c3ccccc3Br)c(OC)c2)cc1
InChIInChI=1S/C25H22BrN3O6/c1-3-34-18-11-9-17(10-12-18)28-23(30)24(31)29-27-15-16-8-13-21(22(14-16)33-2)35-25(32)19-6-4-5-7-20(19)26/h4-15H,3H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyXWTGLLDKXRJYIO-UHFFFAOYSA-N
XLogP4.16
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.37
LogP ≤ 54.16
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-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 3265093
[4-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate
CID 3871529
[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate
CID 6029637
[2-ethoxy-4-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 4984769
N'-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)oxamide
CID 4094540
[4-[[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 4225324
N-(4-butoxyphenyl)-N'-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxamide
CID 8900859
[4-[[[2-[2-[(4-bromophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 4610655
N'-[(Z)-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 126180410
N'-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 8989100
[4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 4674193
[4-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 5198499

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate?
The IUPAC name of [4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate (CID 3444524) is [4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate.
What is the SMILES notation for [4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate?
The canonical SMILES for [4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate is CCOc1ccc(NC(=O)C(=O)NN=Cc2ccc(OC(=O)c3ccccc3Br)c(OC)c2)cc1.
What is the InChIKey of [4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate?
The InChIKey is XWTGLLDKXRJYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN3O6/c1-3-34-18-11-9-17(10-12-18)28-23(30)24(31)29-27-15-16-8-13-21(22(14-16)33-2)35-25(32)19-6-4-5-7-20(19)26/h4-15H,3H2,1-2H3,(H,28,30)(H,29,31).
What are the key properties of [4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate?
[4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate has a molecular weight of 540.37 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate is sourced from PubChem (CID 3444524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).