[4-[[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate

C24H20BrN3O7 — CID 3098155

About [4-[[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate

[4-[[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate (PubChem CID 3098155) has the molecular formula C24H20BrN3O7 and a molecular weight of 542.34 g/mol. Its IUPAC name is [4-[[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate.

Molecular Properties

• Compound Name: [4-[[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
• PubChem CID: 3098155
• Molecular Formula: C24H20BrN3O7
• Molecular Weight: 542.34 g/mol
• Exact Mass: 541.05
• IUPAC Name: [4-[[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
• SMILES: CCOc1cc(C=NNC(=O)COc2ccc([N+](=O)[O-])cc2Br)ccc1OC(=O)c1ccccc1
• InChI: InChI=1S/C24H20BrN3O7/c1-2-33-22-12-16(8-10-21(22)35-24(30)17-6-4-3-5-7-17)14-26-27-23(29)15-34-20-11-9-18(28(31)32)13-19(20)25/h3-14H,2,15H2,1H3,(H,27,29)
• InChIKey: LZUFJOTVYONQMB-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 129.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.34
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate?

The IUPAC name of [4-[[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate (CID 3098155) is [4-[[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate.

What is the SMILES notation for [4-[[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate?

The canonical SMILES for [4-[[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate is CCOc1cc(C=NNC(=O)COc2ccc([N+](=O)[O-])cc2Br)ccc1OC(=O)c1ccccc1.

What is the InChIKey of [4-[[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate?

The InChIKey is LZUFJOTVYONQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN3O7/c1-2-33-22-12-16(8-10-21(22)35-24(30)17-6-4-3-5-7-17)14-26-27-23(29)15-34-20-11-9-18(28(31)32)13-19(20)25/h3-14H,2,15H2,1H3,(H,27,29).

What are the key properties of [4-[[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate?

[4-[[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate has a molecular weight of 542.34 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate is sourced from PubChem (CID 3098155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).