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

C32H21FO6 — CID 5265125

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

[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate (PubChem CID 5265125) has the molecular formula C32H21FO6 and a molecular weight of 520.51 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate.

Molecular Properties

• Compound Name: [2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate
• PubChem CID: 5265125
• Molecular Formula: C32H21FO6
• Molecular Weight: 520.51 g/mol
• Exact Mass: 520.13
• IUPAC Name: [2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate
• SMILES: CCOc1ccc2oc(-c3ccccc3)c(C(=O)Oc3ccc4c(c3)OC(=Cc3ccc(F)cc3)C4=O)c2c1
• InChI: InChI=1S/C32H21FO6/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
• InChIKey: DDZXROMBEGUCFH-UHFFFAOYSA-N
• XLogP: 7.47
• 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	520.51
LogP ≤ 5	7.47
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 [2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate?

The IUPAC name of [2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate (CID 5265125) is [2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate.

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

The canonical SMILES for [2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate is CCOc1ccc2oc(-c3ccccc3)c(C(=O)Oc3ccc4c(c3)OC(=Cc3ccc(F)cc3)C4=O)c2c1.

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

The InChIKey is DDZXROMBEGUCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21FO6/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.

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

[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate has a molecular weight of 520.51 g/mol, XLogP of 7.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 5265125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).