2-[2-(2,3-dimethoxyphenyl)-1-fluoro-4-[(2-methylpropan-2-yl)oxy]but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C22H34BFO5 — CID 171113064

About 2-[2-(2,3-dimethoxyphenyl)-1-fluoro-4-[(2-methylpropan-2-yl)oxy]but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2-(2,3-dimethoxyphenyl)-1-fluoro-4-[(2-methylpropan-2-yl)oxy]but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171113064) has the molecular formula C22H34BFO5 and a molecular weight of 408.32 g/mol. Its IUPAC name is 2-[2-(2,3-dimethoxyphenyl)-1-fluoro-4-[(2-methylpropan-2-yl)oxy]but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[2-(2,3-dimethoxyphenyl)-1-fluoro-4-[(2-methylpropan-2-yl)oxy]but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 171113064
• Molecular Formula: C22H34BFO5
• Molecular Weight: 408.32 g/mol
• Exact Mass: 408.25
• IUPAC Name: 2-[2-(2,3-dimethoxyphenyl)-1-fluoro-4-[(2-methylpropan-2-yl)oxy]but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: COc1cccc(C(CCOC(C)(C)C)=C(F)B2OC(C)(C)C(C)(C)O2)c1OC
• InChI: InChI=1S/C22H34BFO5/c1-20(2,3)27-14-13-16(15-11-10-12-17(25-8)18(15)26-9)19(24)23-28-21(4,5)22(6,7)29-23/h10-12H,13-14H2,1-9H3
• InChIKey: IVQYHQUQSMSIEK-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.32
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dimethoxyphenyl)-1-fluoro-4-[(2-methylpropan-2-yl)oxy]but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-[2-(2,3-dimethoxyphenyl)-1-fluoro-4-[(2-methylpropan-2-yl)oxy]but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171113064) is 2-[2-(2,3-dimethoxyphenyl)-1-fluoro-4-[(2-methylpropan-2-yl)oxy]but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-[2-(2,3-dimethoxyphenyl)-1-fluoro-4-[(2-methylpropan-2-yl)oxy]but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-[2-(2,3-dimethoxyphenyl)-1-fluoro-4-[(2-methylpropan-2-yl)oxy]but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COc1cccc(C(CCOC(C)(C)C)=C(F)B2OC(C)(C)C(C)(C)O2)c1OC.

What is the InChIKey of 2-[2-(2,3-dimethoxyphenyl)-1-fluoro-4-[(2-methylpropan-2-yl)oxy]but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is IVQYHQUQSMSIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34BFO5/c1-20(2,3)27-14-13-16(15-11-10-12-17(25-8)18(15)26-9)19(24)23-28-21(4,5)22(6,7)29-23/h10-12H,13-14H2,1-9H3.

What are the key properties of 2-[2-(2,3-dimethoxyphenyl)-1-fluoro-4-[(2-methylpropan-2-yl)oxy]but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2-[2-(2,3-dimethoxyphenyl)-1-fluoro-4-[(2-methylpropan-2-yl)oxy]but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 408.32 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,3-dimethoxyphenyl)-1-fluoro-4-[(2-methylpropan-2-yl)oxy]but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171113064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).