2-[(2-chloro-6-fluorophenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one

C22H12Cl3FO3 — CID 5265797

About 2-[(2-chloro-6-fluorophenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one

2-[(2-chloro-6-fluorophenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one (PubChem CID 5265797) has the molecular formula C22H12Cl3FO3 and a molecular weight of 449.69 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one.

Molecular Properties

• Compound Name: 2-[(2-chloro-6-fluorophenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one
• PubChem CID: 5265797
• Molecular Formula: C22H12Cl3FO3
• Molecular Weight: 449.69 g/mol
• Exact Mass: 447.98
• IUPAC Name: 2-[(2-chloro-6-fluorophenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one
• SMILES: O=C1C(=Cc2c(F)cccc2Cl)Oc2cc(OCc3c(Cl)cccc3Cl)ccc21
• InChI: InChI=1S/C22H12Cl3FO3/c23-16-5-2-6-19(26)14(16)10-21-22(27)13-8-7-12(9-20(13)29-21)28-11-15-17(24)3-1-4-18(15)25/h1-10H,11H2
• InChIKey: LCCZNUHXWOWHGG-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.69
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one?

The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one (CID 5265797) is 2-[(2-chloro-6-fluorophenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one.

What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one?

The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one is O=C1C(=Cc2c(F)cccc2Cl)Oc2cc(OCc3c(Cl)cccc3Cl)ccc21.

What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one?

The InChIKey is LCCZNUHXWOWHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Cl3FO3/c23-16-5-2-6-19(26)14(16)10-21-22(27)13-8-7-12(9-20(13)29-21)28-11-15-17(24)3-1-4-18(15)25/h1-10H,11H2.

What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one?

2-[(2-chloro-6-fluorophenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one has a molecular weight of 449.69 g/mol, XLogP of 6.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chloro-6-fluorophenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one is sourced from PubChem (CID 5265797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).