[3-[(E)-[[2-(2-bromo-4,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate

C24H20BrN3O6 — CID 94842182

IUPAC[3-[(E)-[[2-(2-bromo-4,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
SMILESCc1cc(C)c(OCC(=O)N/N=C/c2cccc(OC(=O)c3ccc([N+](=O)[O-])cc3)c2)c(Br)c1
InChIInChI=1S/C24H20BrN3O6/c1-15-10-16(2)23(21(25)11-15)33-14-22(29)27-26-13-17-4-3-5-20(12-17)34-24(30)18-6-8-19(9-7-18)28(31)32/h3-13H,14H2,1-2H3,(H,27,29)/b26-13+
InChIKeySEXSUHKBXJFFJE-LGJNPRDNSA-N
MW526.34 g/mol
LogP4.72
Rot. Bonds8

About [3-[(E)-[[2-(2-bromo-4,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate

[3-[(E)-[[2-(2-bromo-4,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (PubChem CID 94842182) has the molecular formula C24H20BrN3O6 and a molecular weight of 526.34 g/mol. Its IUPAC name is [3-[(E)-[[2-(2-bromo-4,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[3-[(E)-[[2-(2-bromo-4,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
PubChem CID94842182
Molecular FormulaC24H20BrN3O6
Molecular Weight526.34 g/mol
Exact Mass525.05
IUPAC Name[3-[(E)-[[2-(2-bromo-4,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
SMILESCc1cc(C)c(OCC(=O)N/N=C/c2cccc(OC(=O)c3ccc([N+](=O)[O-])cc3)c2)c(Br)c1
InChIInChI=1S/C24H20BrN3O6/c1-15-10-16(2)23(21(25)11-15)33-14-22(29)27-26-13-17-4-3-5-20(12-17)34-24(30)18-6-8-19(9-7-18)28(31)32/h3-13H,14H2,1-2H3,(H,27,29)/b26-13+
InChIKeySEXSUHKBXJFFJE-LGJNPRDNSA-N
XLogP4.72
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.34
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 2852890
[3-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1238281
[3-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6069123
[3-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
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[3-[(E)-[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 46502590
[3-[[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 3309363
[4-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1270719
[3-[[[2-(4-tert-butyl-2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate
CID 3095551
[3-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 71951586
2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]acetamide
CID 135884101
[3-[[[2-(4-iodo-2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 5-nitrofuran-2-carboxylate
CID 1154023
2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide
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Frequently Asked Questions

What is the IUPAC name of [3-[(E)-[[2-(2-bromo-4,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The IUPAC name of [3-[(E)-[[2-(2-bromo-4,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (CID 94842182) is [3-[(E)-[[2-(2-bromo-4,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.
What is the SMILES notation for [3-[(E)-[[2-(2-bromo-4,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The canonical SMILES for [3-[(E)-[[2-(2-bromo-4,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is Cc1cc(C)c(OCC(=O)N/N=C/c2cccc(OC(=O)c3ccc([N+](=O)[O-])cc3)c2)c(Br)c1.
What is the InChIKey of [3-[(E)-[[2-(2-bromo-4,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The InChIKey is SEXSUHKBXJFFJE-LGJNPRDNSA-N. The full InChI is InChI=1S/C24H20BrN3O6/c1-15-10-16(2)23(21(25)11-15)33-14-22(29)27-26-13-17-4-3-5-20(12-17)34-24(30)18-6-8-19(9-7-18)28(31)32/h3-13H,14H2,1-2H3,(H,27,29)/b26-13+.
What are the key properties of [3-[(E)-[[2-(2-bromo-4,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
[3-[(E)-[[2-(2-bromo-4,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate has a molecular weight of 526.34 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-[[2-(2-bromo-4,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 94842182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).