7-bromo-6-chloro-5-fluoro-2a-phenyl-1,7b-dihydrocyclobuta[b][1]benzofuran-2-one

C₁₆H₉BrClFO₂ — CID 156855785

About 7-bromo-6-chloro-5-fluoro-2a-phenyl-1,7b-dihydrocyclobuta[b][1]benzofuran-2-one

7-bromo-6-chloro-5-fluoro-2a-phenyl-1,7b-dihydrocyclobuta[b][1]benzofuran-2-one (PubChem CID 156855785) has the molecular formula C₁₆H₉BrClFO₂ and a molecular weight of 367.60 g/mol. Its IUPAC name is 7-bromo-6-chloro-5-fluoro-2a-phenyl-1,7b-dihydrocyclobuta[b][1]benzofuran-2-one.

Molecular Properties

• Compound Name: 7-bromo-6-chloro-5-fluoro-2a-phenyl-1,7b-dihydrocyclobuta[b][1]benzofuran-2-one
• PubChem CID: 156855785
• Molecular Formula: C₁₆H₉BrClFO₂
• Molecular Weight: 367.60 g/mol
• Exact Mass: 365.95
• IUPAC Name: 7-bromo-6-chloro-5-fluoro-2a-phenyl-1,7b-dihydrocyclobuta[b][1]benzofuran-2-one
• SMILES: O=C1CC2c3c(cc(F)c(Cl)c3Br)OC12c1ccccc1
• InChI: InChI=1S/C16H9BrClFO2/c17-14-13-9-6-12(20)16(9,8-4-2-1-3-5-8)21-11(13)7-10(19)15(14)18/h1-5,7,9H,6H2
• InChIKey: BWKBFABJEFTRAF-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.60
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-chloro-5-fluoro-2a-phenyl-1,7b-dihydrocyclobuta[b][1]benzofuran-2-one?

The IUPAC name of 7-bromo-6-chloro-5-fluoro-2a-phenyl-1,7b-dihydrocyclobuta[b][1]benzofuran-2-one (CID 156855785) is 7-bromo-6-chloro-5-fluoro-2a-phenyl-1,7b-dihydrocyclobuta[b][1]benzofuran-2-one.

What is the SMILES notation for 7-bromo-6-chloro-5-fluoro-2a-phenyl-1,7b-dihydrocyclobuta[b][1]benzofuran-2-one?

The canonical SMILES for 7-bromo-6-chloro-5-fluoro-2a-phenyl-1,7b-dihydrocyclobuta[b][1]benzofuran-2-one is O=C1CC2c3c(cc(F)c(Cl)c3Br)OC12c1ccccc1.

What is the InChIKey of 7-bromo-6-chloro-5-fluoro-2a-phenyl-1,7b-dihydrocyclobuta[b][1]benzofuran-2-one?

The InChIKey is BWKBFABJEFTRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrClFO2/c17-14-13-9-6-12(20)16(9,8-4-2-1-3-5-8)21-11(13)7-10(19)15(14)18/h1-5,7,9H,6H2.

What are the key properties of 7-bromo-6-chloro-5-fluoro-2a-phenyl-1,7b-dihydrocyclobuta[b][1]benzofuran-2-one?

7-bromo-6-chloro-5-fluoro-2a-phenyl-1,7b-dihydrocyclobuta[b][1]benzofuran-2-one has a molecular weight of 367.60 g/mol, XLogP of 4.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-6-chloro-5-fluoro-2a-phenyl-1,7b-dihydrocyclobuta[b][1]benzofuran-2-one is sourced from PubChem (CID 156855785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156855785 — identifiers, structure, computed properties (public domain)

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