2-[1-fluoro-2-(3-fluoro-2-methoxyphenyl)-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C20H25BF2O4 — CID 171113195

About 2-[1-fluoro-2-(3-fluoro-2-methoxyphenyl)-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[1-fluoro-2-(3-fluoro-2-methoxyphenyl)-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171113195) has the molecular formula C20H25BF2O4 and a molecular weight of 378.22 g/mol. Its IUPAC name is 2-[1-fluoro-2-(3-fluoro-2-methoxyphenyl)-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[1-fluoro-2-(3-fluoro-2-methoxyphenyl)-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 171113195
• Molecular Formula: C20H25BF2O4
• Molecular Weight: 378.22 g/mol
• Exact Mass: 378.18
• IUPAC Name: 2-[1-fluoro-2-(3-fluoro-2-methoxyphenyl)-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: C#CCOCCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1cccc(F)c1OC
• InChI: InChI=1S/C20H25BF2O4/c1-7-12-25-13-11-15(14-9-8-10-16(22)17(14)24-6)18(23)21-26-19(2,3)20(4,5)27-21/h1,8-10H,11-13H2,2-6H3
• InChIKey: ONXQGLMGCBJUQG-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.22
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-fluoro-2-(3-fluoro-2-methoxyphenyl)-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-[1-fluoro-2-(3-fluoro-2-methoxyphenyl)-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171113195) is 2-[1-fluoro-2-(3-fluoro-2-methoxyphenyl)-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-[1-fluoro-2-(3-fluoro-2-methoxyphenyl)-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-[1-fluoro-2-(3-fluoro-2-methoxyphenyl)-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C#CCOCCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1cccc(F)c1OC.

What is the InChIKey of 2-[1-fluoro-2-(3-fluoro-2-methoxyphenyl)-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is ONXQGLMGCBJUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BF2O4/c1-7-12-25-13-11-15(14-9-8-10-16(22)17(14)24-6)18(23)21-26-19(2,3)20(4,5)27-21/h1,8-10H,11-13H2,2-6H3.

What are the key properties of 2-[1-fluoro-2-(3-fluoro-2-methoxyphenyl)-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2-[1-fluoro-2-(3-fluoro-2-methoxyphenyl)-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 378.22 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-fluoro-2-(3-fluoro-2-methoxyphenyl)-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171113195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).