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

C25H22BrN3O5 — CID 3846842

IUPAC[4-bromo-2-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)C(=O)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C25H22BrN3O5/c1-3-33-21-11-6-17(7-12-21)25(32)34-22-13-8-19(26)14-18(22)15-27-29-24(31)23(30)28-20-9-4-16(2)5-10-20/h4-15H,3H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyMXOSGTKKHVQAIO-UHFFFAOYSA-N
MW524.37 g/mol
LogP4.46
Rot. Bonds7

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

[4-bromo-2-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate (PubChem CID 3846842) has the molecular formula C25H22BrN3O5 and a molecular weight of 524.37 g/mol. Its IUPAC name is [4-bromo-2-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[4-bromo-2-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
PubChem CID3846842
Molecular FormulaC25H22BrN3O5
Molecular Weight524.37 g/mol
Exact Mass523.07
IUPAC Name[4-bromo-2-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)C(=O)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C25H22BrN3O5/c1-3-33-21-11-6-17(7-12-21)25(32)34-22-13-8-19(26)14-18(22)15-27-29-24(31)23(30)28-20-9-4-16(2)5-10-20/h4-15H,3H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyMXOSGTKKHVQAIO-UHFFFAOYSA-N
XLogP4.46
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.37
LogP ≤ 54.46
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-bromo-2-[[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3813427
[4-bromo-2-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 3300833
[4-bromo-2-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 5014204
[4-bromo-2-[(carbamoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 5061041
[4-bromo-2-[(E)-[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 51060127
[4-bromo-2-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 4619201
[2-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-4-bromophenyl] 4-methoxybenzoate
CID 3265252
N'-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)oxamide
CID 4092508
[4-bromo-2-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3693192
[4-bromo-2-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3742851
[4-bromo-2-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 6161324
[4-bromo-2-[(Z)-[[2-[2-[(4-bromophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6042527

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate?
The IUPAC name of [4-bromo-2-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate (CID 3846842) is [4-bromo-2-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate.
What is the SMILES notation for [4-bromo-2-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate?
The canonical SMILES for [4-bromo-2-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate is CCOc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)C(=O)Nc2ccc(C)cc2)cc1.
What is the InChIKey of [4-bromo-2-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate?
The InChIKey is MXOSGTKKHVQAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN3O5/c1-3-33-21-11-6-17(7-12-21)25(32)34-22-13-8-19(26)14-18(22)15-27-29-24(31)23(30)28-20-9-4-16(2)5-10-20/h4-15H,3H2,1-2H3,(H,28,30)(H,29,31).
What are the key properties of [4-bromo-2-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate?
[4-bromo-2-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate has a molecular weight of 524.37 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate is sourced from PubChem (CID 3846842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).