[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-fluorobenzoate

C22H11ClF2O4 — CID 2021148

About [(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-fluorobenzoate

[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-fluorobenzoate (PubChem CID 2021148) has the molecular formula C22H11ClF2O4 and a molecular weight of 412.78 g/mol. Its IUPAC name is [(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-fluorobenzoate.

Molecular Properties

• Compound Name: [(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-fluorobenzoate
• PubChem CID: 2021148
• Molecular Formula: C22H11ClF2O4
• Molecular Weight: 412.78 g/mol
• Exact Mass: 412.03
• IUPAC Name: [(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-fluorobenzoate
• SMILES: O=C(Oc1ccc2c(c1)O/C(=C\c1c(F)cccc1Cl)C2=O)c1ccccc1F
• InChI: InChI=1S/C22H11ClF2O4/c23-16-5-3-7-18(25)15(16)11-20-21(26)14-9-8-12(10-19(14)29-20)28-22(27)13-4-1-2-6-17(13)24/h1-11H/b20-11-
• InChIKey: SYCRADZJNYWEPB-JAIQZWGSSA-N
• XLogP: 5.45
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.78
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-fluorobenzoate?

The IUPAC name of [(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-fluorobenzoate (CID 2021148) is [(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-fluorobenzoate.

What is the SMILES notation for [(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-fluorobenzoate?

The canonical SMILES for [(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-fluorobenzoate is O=C(Oc1ccc2c(c1)O/C(=C\c1c(F)cccc1Cl)C2=O)c1ccccc1F.

What is the InChIKey of [(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-fluorobenzoate?

The InChIKey is SYCRADZJNYWEPB-JAIQZWGSSA-N. The full InChI is InChI=1S/C22H11ClF2O4/c23-16-5-3-7-18(25)15(16)11-20-21(26)14-9-8-12(10-19(14)29-20)28-22(27)13-4-1-2-6-17(13)24/h1-11H/b20-11-.

What are the key properties of [(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-fluorobenzoate?

[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-fluorobenzoate has a molecular weight of 412.78 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-fluorobenzoate is sourced from PubChem (CID 2021148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).