ethyl 2-[2-bromo-6-ethoxy-4-[(Z)-[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate

C22H20BrN3O8 — CID 6108133

About ethyl 2-[2-bromo-6-ethoxy-4-[(Z)-[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate

ethyl 2-[2-bromo-6-ethoxy-4-[(Z)-[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 6108133) has the molecular formula C22H20BrN3O8 and a molecular weight of 534.32 g/mol. Its IUPAC name is ethyl 2-[2-bromo-6-ethoxy-4-[(Z)-[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-bromo-6-ethoxy-4-[(Z)-[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
• PubChem CID: 6108133
• Molecular Formula: C22H20BrN3O8
• Molecular Weight: 534.32 g/mol
• Exact Mass: 533.04
• IUPAC Name: ethyl 2-[2-bromo-6-ethoxy-4-[(Z)-[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1c(Br)cc(/C=N\NC(=O)c2cc3cc([N+](=O)[O-])ccc3o2)cc1OCC
• InChI: InChI=1S/C22H20BrN3O8/c1-3-31-18-8-13(7-16(23)21(18)33-12-20(27)32-4-2)11-24-25-22(28)19-10-14-9-15(26(29)30)5-6-17(14)34-19/h5-11H,3-4,12H2,1-2H3,(H,25,28)/b24-11-
• InChIKey: YEYBQCRKBGCVCS-MYKKPKGFSA-N
• XLogP: 4.21
• TPSA: 142.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.32
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bromo-6-ethoxy-4-[(Z)-[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[2-bromo-6-ethoxy-4-[(Z)-[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate (CID 6108133) is ethyl 2-[2-bromo-6-ethoxy-4-[(Z)-[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[2-bromo-6-ethoxy-4-[(Z)-[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate?

The canonical SMILES for ethyl 2-[2-bromo-6-ethoxy-4-[(Z)-[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate is CCOC(=O)COc1c(Br)cc(/C=N\NC(=O)c2cc3cc([N+](=O)[O-])ccc3o2)cc1OCC.

What is the InChIKey of ethyl 2-[2-bromo-6-ethoxy-4-[(Z)-[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate?

The InChIKey is YEYBQCRKBGCVCS-MYKKPKGFSA-N. The full InChI is InChI=1S/C22H20BrN3O8/c1-3-31-18-8-13(7-16(23)21(18)33-12-20(27)32-4-2)11-24-25-22(28)19-10-14-9-15(26(29)30)5-6-17(14)34-19/h5-11H,3-4,12H2,1-2H3,(H,25,28)/b24-11-.

What are the key properties of ethyl 2-[2-bromo-6-ethoxy-4-[(Z)-[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate?

ethyl 2-[2-bromo-6-ethoxy-4-[(Z)-[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 534.32 g/mol, XLogP of 4.21, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-bromo-6-ethoxy-4-[(Z)-[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 6108133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).