ethyl 2-[3-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate

C26H33BO7 — CID 144733590

About ethyl 2-[3-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate

ethyl 2-[3-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate (PubChem CID 144733590) has the molecular formula C26H33BO7 and a molecular weight of 468.36 g/mol. Its IUPAC name is ethyl 2-[3-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate.

Molecular Properties

• Compound Name: ethyl 2-[3-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate
• PubChem CID: 144733590
• Molecular Formula: C26H33BO7
• Molecular Weight: 468.36 g/mol
• Exact Mass: 468.23
• IUPAC Name: ethyl 2-[3-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate
• SMILES: CCOC(=O)COC1(c2ccc(OCc3cccc(B4OC(C)(C)C(C)(C)O4)c3)cc2)COC1
• InChI: InChI=1S/C26H33BO7/c1-6-30-23(28)16-32-26(17-29-18-26)20-10-12-22(13-11-20)31-15-19-8-7-9-21(14-19)27-33-24(2,3)25(4,5)34-27/h7-14H,6,15-18H2,1-5H3
• InChIKey: LGPGFZYULDVHPD-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 72.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.36
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate?

The IUPAC name of ethyl 2-[3-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate (CID 144733590) is ethyl 2-[3-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate.

What is the SMILES notation for ethyl 2-[3-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate?

The canonical SMILES for ethyl 2-[3-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate is CCOC(=O)COC1(c2ccc(OCc3cccc(B4OC(C)(C)C(C)(C)O4)c3)cc2)COC1.

What is the InChIKey of ethyl 2-[3-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate?

The InChIKey is LGPGFZYULDVHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33BO7/c1-6-30-23(28)16-32-26(17-29-18-26)20-10-12-22(13-11-20)31-15-19-8-7-9-21(14-19)27-33-24(2,3)25(4,5)34-27/h7-14H,6,15-18H2,1-5H3.

What are the key properties of ethyl 2-[3-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate?

ethyl 2-[3-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate has a molecular weight of 468.36 g/mol, XLogP of 3.37, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate is sourced from PubChem (CID 144733590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).