2-[4-[2,3-bis(phenylmethoxy)propoxy]-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C29H34BFO5 — CID 76584666

About 2-[4-[2,3-bis(phenylmethoxy)propoxy]-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-[2,3-bis(phenylmethoxy)propoxy]-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 76584666) has the molecular formula C29H34BFO5 and a molecular weight of 492.40 g/mol. Its IUPAC name is 2-[4-[2,3-bis(phenylmethoxy)propoxy]-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[4-[2,3-bis(phenylmethoxy)propoxy]-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 76584666
• Molecular Formula: C29H34BFO5
• Molecular Weight: 492.40 g/mol
• Exact Mass: 492.25
• IUPAC Name: 2-[4-[2,3-bis(phenylmethoxy)propoxy]-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(c2ccc(OCC(COCc3ccccc3)OCc3ccccc3)cc2F)OC1(C)C
• InChI: InChI=1S/C29H34BFO5/c1-28(2)29(3,4)36-30(35-28)26-16-15-24(17-27(26)31)34-21-25(33-19-23-13-9-6-10-14-23)20-32-18-22-11-7-5-8-12-22/h5-17,25H,18-21H2,1-4H3
• InChIKey: OUJLNLOTKGMHMH-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.40
LogP ≤ 5	5.31
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-[4-[2,3-bis(phenylmethoxy)propoxy]-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-[4-[2,3-bis(phenylmethoxy)propoxy]-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 76584666) is 2-[4-[2,3-bis(phenylmethoxy)propoxy]-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-[4-[2,3-bis(phenylmethoxy)propoxy]-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-[4-[2,3-bis(phenylmethoxy)propoxy]-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(OCC(COCc3ccccc3)OCc3ccccc3)cc2F)OC1(C)C.

What is the InChIKey of 2-[4-[2,3-bis(phenylmethoxy)propoxy]-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is OUJLNLOTKGMHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34BFO5/c1-28(2)29(3,4)36-30(35-28)26-16-15-24(17-27(26)31)34-21-25(33-19-23-13-9-6-10-14-23)20-32-18-22-11-7-5-8-12-22/h5-17,25H,18-21H2,1-4H3.

What are the key properties of 2-[4-[2,3-bis(phenylmethoxy)propoxy]-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2-[4-[2,3-bis(phenylmethoxy)propoxy]-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 492.40 g/mol, XLogP of 5.31, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2,3-bis(phenylmethoxy)propoxy]-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 76584666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).