[2-[(5-bromo-2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate

C28H21BrO7 — CID 4729612

About [2-[(5-bromo-2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate

[2-[(5-bromo-2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 4729612) has the molecular formula C28H21BrO7 and a molecular weight of 549.37 g/mol. Its IUPAC name is [2-[(5-bromo-2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

• Compound Name: [2-[(5-bromo-2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate
• PubChem CID: 4729612
• Molecular Formula: C28H21BrO7
• Molecular Weight: 549.37 g/mol
• Exact Mass: 548.05
• IUPAC Name: [2-[(5-bromo-2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate
• SMILES: CCOc1ccc2oc(C)c(C(=O)Oc3ccc4c(c3)OC(=Cc3cc(Br)ccc3OC)C4=O)c2c1
• InChI: InChI=1S/C28H21BrO7/c1-4-33-18-7-10-23-21(13-18)26(15(2)34-23)28(31)35-19-6-8-20-24(14-19)36-25(27(20)30)12-16-11-17(29)5-9-22(16)32-3/h5-14H,4H2,1-3H3
• InChIKey: ARSDUTUGGYBLTK-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 84.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.37
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(5-bromo-2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate?

The IUPAC name of [2-[(5-bromo-2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate (CID 4729612) is [2-[(5-bromo-2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate.

What is the SMILES notation for [2-[(5-bromo-2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate?

The canonical SMILES for [2-[(5-bromo-2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate is CCOc1ccc2oc(C)c(C(=O)Oc3ccc4c(c3)OC(=Cc3cc(Br)ccc3OC)C4=O)c2c1.

What is the InChIKey of [2-[(5-bromo-2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate?

The InChIKey is ARSDUTUGGYBLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21BrO7/c1-4-33-18-7-10-23-21(13-18)26(15(2)34-23)28(31)35-19-6-8-20-24(14-19)36-25(27(20)30)12-16-11-17(29)5-9-22(16)32-3/h5-14H,4H2,1-3H3.

What are the key properties of [2-[(5-bromo-2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate?

[2-[(5-bromo-2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 549.37 g/mol, XLogP of 6.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(5-bromo-2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 4729612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).