2-[2-(2-chlorophenyl)-4-ethoxy-1-fluorobut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C18H25BClFO3 — CID 171112921

About 2-[2-(2-chlorophenyl)-4-ethoxy-1-fluorobut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2-(2-chlorophenyl)-4-ethoxy-1-fluorobut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171112921) has the molecular formula C18H25BClFO3 and a molecular weight of 354.66 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)-4-ethoxy-1-fluorobut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[2-(2-chlorophenyl)-4-ethoxy-1-fluorobut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 171112921
• Molecular Formula: C18H25BClFO3
• Molecular Weight: 354.66 g/mol
• Exact Mass: 354.16
• IUPAC Name: 2-[2-(2-chlorophenyl)-4-ethoxy-1-fluorobut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CCOCCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1ccccc1Cl
• InChI: InChI=1S/C18H25BClFO3/c1-6-22-12-11-14(13-9-7-8-10-15(13)20)16(21)19-23-17(2,3)18(4,5)24-19/h7-10H,6,11-12H2,1-5H3
• InChIKey: ZISMMEUEOUJZHW-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	354.66
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)-4-ethoxy-1-fluorobut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-[2-(2-chlorophenyl)-4-ethoxy-1-fluorobut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171112921) is 2-[2-(2-chlorophenyl)-4-ethoxy-1-fluorobut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-[2-(2-chlorophenyl)-4-ethoxy-1-fluorobut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-[2-(2-chlorophenyl)-4-ethoxy-1-fluorobut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCOCCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1ccccc1Cl.

What is the InChIKey of 2-[2-(2-chlorophenyl)-4-ethoxy-1-fluorobut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is ZISMMEUEOUJZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BClFO3/c1-6-22-12-11-14(13-9-7-8-10-15(13)20)16(21)19-23-17(2,3)18(4,5)24-19/h7-10H,6,11-12H2,1-5H3.

What are the key properties of 2-[2-(2-chlorophenyl)-4-ethoxy-1-fluorobut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2-[2-(2-chlorophenyl)-4-ethoxy-1-fluorobut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 354.66 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-chlorophenyl)-4-ethoxy-1-fluorobut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171112921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).