[(2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate

C32H21BrO6 — CID 6220333

About [(2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate

[(2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate (PubChem CID 6220333) has the molecular formula C32H21BrO6 and a molecular weight of 581.42 g/mol. Its IUPAC name is [(2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate.

Molecular Properties

• Compound Name: [(2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate
• PubChem CID: 6220333
• Molecular Formula: C32H21BrO6
• Molecular Weight: 581.42 g/mol
• Exact Mass: 580.05
• IUPAC Name: [(2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate
• SMILES: CCOc1ccc2oc(-c3ccccc3)c(C(=O)Oc3ccc4c(c3)O/C(=C\c3ccc(Br)cc3)C4=O)c2c1
• InChI: InChI=1S/C32H21BrO6/c1-2-36-22-13-15-26-25(17-22)29(31(39-26)20-6-4-3-5-7-20)32(35)37-23-12-14-24-27(18-23)38-28(30(24)34)16-19-8-10-21(33)11-9-19/h3-18H,2H2,1H3/b28-16-
• InChIKey: LEBPLUDNBYQKSZ-NTFVMDSBSA-N
• XLogP: 8.10
• TPSA: 74.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.42
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 [(2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate?

The IUPAC name of [(2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate (CID 6220333) is [(2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate.

What is the SMILES notation for [(2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate?

The canonical SMILES for [(2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate is CCOc1ccc2oc(-c3ccccc3)c(C(=O)Oc3ccc4c(c3)O/C(=C\c3ccc(Br)cc3)C4=O)c2c1.

What is the InChIKey of [(2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate?

The InChIKey is LEBPLUDNBYQKSZ-NTFVMDSBSA-N. The full InChI is InChI=1S/C32H21BrO6/c1-2-36-22-13-15-26-25(17-22)29(31(39-26)20-6-4-3-5-7-20)32(35)37-23-12-14-24-27(18-23)38-28(30(24)34)16-19-8-10-21(33)11-9-19/h3-18H,2H2,1H3/b28-16-.

What are the key properties of [(2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate?

[(2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate has a molecular weight of 581.42 g/mol, XLogP of 8.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 6220333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).