[4-bromo-2-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate

C25H22BrN3O6 — CID 5014204

IUPAC[4-bromo-2-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)C(=O)Nc2ccccc2OC)cc1
InChIInChI=1S/C25H22BrN3O6/c1-3-34-19-11-8-16(9-12-19)25(32)35-21-13-10-18(26)14-17(21)15-27-29-24(31)23(30)28-20-6-4-5-7-22(20)33-2/h4-15H,3H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyOYCXSTGKUPYSKM-UHFFFAOYSA-N
MW540.37 g/mol
LogP4.16
Rot. Bonds8

About [4-bromo-2-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate

[4-bromo-2-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate (PubChem CID 5014204) has the molecular formula C25H22BrN3O6 and a molecular weight of 540.37 g/mol. Its IUPAC name is [4-bromo-2-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[4-bromo-2-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
PubChem CID5014204
Molecular FormulaC25H22BrN3O6
Molecular Weight540.37 g/mol
Exact Mass539.07
IUPAC Name[4-bromo-2-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)C(=O)Nc2ccccc2OC)cc1
InChIInChI=1S/C25H22BrN3O6/c1-3-34-19-11-8-16(9-12-19)25(32)35-21-13-10-18(26)14-17(21)15-27-29-24(31)23(30)28-20-6-4-5-7-22(20)33-2/h4-15H,3H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyOYCXSTGKUPYSKM-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-bromo-2-[[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3813427
N'-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 94833552
[2-ethoxy-4-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 4984769
[4-bromo-2-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3846842
[4-bromo-2-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 4550822
[4-bromo-2-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3563425
[2-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-4-bromophenyl] 4-methoxybenzoate
CID 3265252
[4-bromo-2-[(carbamoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 5061041
[4-bromo-2-[[(2-phenoxyacetyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 5146175
[4-bromo-2-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 6161324
[4-bromo-2-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 3300833
[4-bromo-2-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4638286

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate?
The IUPAC name of [4-bromo-2-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate (CID 5014204) is [4-bromo-2-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate.
What is the SMILES notation for [4-bromo-2-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate?
The canonical SMILES for [4-bromo-2-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate is CCOc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)C(=O)Nc2ccccc2OC)cc1.
What is the InChIKey of [4-bromo-2-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate?
The InChIKey is OYCXSTGKUPYSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN3O6/c1-3-34-19-11-8-16(9-12-19)25(32)35-21-13-10-18(26)14-17(21)15-27-29-24(31)23(30)28-20-6-4-5-7-22(20)33-2/h4-15H,3H2,1-2H3,(H,28,30)(H,29,31).
What are the key properties of [4-bromo-2-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate?
[4-bromo-2-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate 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-bromo-2-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate is sourced from PubChem (CID 5014204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).