2-(1-fluoro-2-naphthalen-1-yl-4-prop-2-ynoxybut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C23H26BFO3 — CID 171113209

About 2-(1-fluoro-2-naphthalen-1-yl-4-prop-2-ynoxybut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(1-fluoro-2-naphthalen-1-yl-4-prop-2-ynoxybut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171113209) has the molecular formula C23H26BFO3 and a molecular weight of 380.27 g/mol. Its IUPAC name is 2-(1-fluoro-2-naphthalen-1-yl-4-prop-2-ynoxybut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-(1-fluoro-2-naphthalen-1-yl-4-prop-2-ynoxybut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 171113209
• Molecular Formula: C23H26BFO3
• Molecular Weight: 380.27 g/mol
• Exact Mass: 380.20
• IUPAC Name: 2-(1-fluoro-2-naphthalen-1-yl-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)c1cccc2ccccc12
• InChI: InChI=1S/C23H26BFO3/c1-6-15-26-16-14-20(19-13-9-11-17-10-7-8-12-18(17)19)21(25)24-27-22(2,3)23(4,5)28-24/h1,7-13H,14-16H2,2-5H3
• InChIKey: IRKBFYLILPFTCD-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.27
LogP ≤ 5	5.19
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(1-fluoro-2-naphthalen-1-yl-4-prop-2-ynoxybut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171113209) is 2-(1-fluoro-2-naphthalen-1-yl-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-naphthalen-1-yl-4-prop-2-ynoxybut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-(1-fluoro-2-naphthalen-1-yl-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)c1cccc2ccccc12.

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

The InChIKey is IRKBFYLILPFTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BFO3/c1-6-15-26-16-14-20(19-13-9-11-17-10-7-8-12-18(17)19)21(25)24-27-22(2,3)23(4,5)28-24/h1,7-13H,14-16H2,2-5H3.

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

2-(1-fluoro-2-naphthalen-1-yl-4-prop-2-ynoxybut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 380.27 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-fluoro-2-naphthalen-1-yl-4-prop-2-ynoxybut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171113209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).