2-[2-(2-chloro-6-fluorophenyl)-1-fluoro-4-phenoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C22H24BClF2O3 — CID 171113116

About 2-[2-(2-chloro-6-fluorophenyl)-1-fluoro-4-phenoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2-(2-chloro-6-fluorophenyl)-1-fluoro-4-phenoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171113116) has the molecular formula C22H24BClF2O3 and a molecular weight of 420.69 g/mol. Its IUPAC name is 2-[2-(2-chloro-6-fluorophenyl)-1-fluoro-4-phenoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[2-(2-chloro-6-fluorophenyl)-1-fluoro-4-phenoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 171113116
• Molecular Formula: C22H24BClF2O3
• Molecular Weight: 420.69 g/mol
• Exact Mass: 420.15
• IUPAC Name: 2-[2-(2-chloro-6-fluorophenyl)-1-fluoro-4-phenoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(C(F)=C(CCOc2ccccc2)c2c(F)cccc2Cl)OC1(C)C
• InChI: InChI=1S/C22H24BClF2O3/c1-21(2)22(3,4)29-23(28-21)20(26)16(19-17(24)11-8-12-18(19)25)13-14-27-15-9-6-5-7-10-15/h5-12H,13-14H2,1-4H3
• InChIKey: ZQBLPOFVNCNAEJ-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.69
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloro-6-fluorophenyl)-1-fluoro-4-phenoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-[2-(2-chloro-6-fluorophenyl)-1-fluoro-4-phenoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171113116) is 2-[2-(2-chloro-6-fluorophenyl)-1-fluoro-4-phenoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-[2-(2-chloro-6-fluorophenyl)-1-fluoro-4-phenoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-[2-(2-chloro-6-fluorophenyl)-1-fluoro-4-phenoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C(F)=C(CCOc2ccccc2)c2c(F)cccc2Cl)OC1(C)C.

What is the InChIKey of 2-[2-(2-chloro-6-fluorophenyl)-1-fluoro-4-phenoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is ZQBLPOFVNCNAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BClF2O3/c1-21(2)22(3,4)29-23(28-21)20(26)16(19-17(24)11-8-12-18(19)25)13-14-27-15-9-6-5-7-10-15/h5-12H,13-14H2,1-4H3.

What are the key properties of 2-[2-(2-chloro-6-fluorophenyl)-1-fluoro-4-phenoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2-[2-(2-chloro-6-fluorophenyl)-1-fluoro-4-phenoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 420.69 g/mol, XLogP of 6.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-chloro-6-fluorophenyl)-1-fluoro-4-phenoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171113116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).