2-[5-[(6-ethyl-2,3-dimethylphenoxy)methyl]-1-benzofuran-7-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C25H31BO4 — CID 153350354

About 2-[5-[(6-ethyl-2,3-dimethylphenoxy)methyl]-1-benzofuran-7-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[5-[(6-ethyl-2,3-dimethylphenoxy)methyl]-1-benzofuran-7-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 153350354) has the molecular formula C25H31BO4 and a molecular weight of 406.33 g/mol. Its IUPAC name is 2-[5-[(6-ethyl-2,3-dimethylphenoxy)methyl]-1-benzofuran-7-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[5-[(6-ethyl-2,3-dimethylphenoxy)methyl]-1-benzofuran-7-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 153350354
• Molecular Formula: C25H31BO4
• Molecular Weight: 406.33 g/mol
• Exact Mass: 406.23
• IUPAC Name: 2-[5-[(6-ethyl-2,3-dimethylphenoxy)methyl]-1-benzofuran-7-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CCc1ccc(C)c(C)c1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2occc2c1
• InChI: InChI=1S/C25H31BO4/c1-8-19-10-9-16(2)17(3)22(19)28-15-18-13-20-11-12-27-23(20)21(14-18)26-29-24(4,5)25(6,7)30-26/h9-14H,8,15H2,1-7H3
• InChIKey: UJXUGLCVMFHXON-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 40.83 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.33
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(6-ethyl-2,3-dimethylphenoxy)methyl]-1-benzofuran-7-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-[5-[(6-ethyl-2,3-dimethylphenoxy)methyl]-1-benzofuran-7-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 153350354) is 2-[5-[(6-ethyl-2,3-dimethylphenoxy)methyl]-1-benzofuran-7-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-[5-[(6-ethyl-2,3-dimethylphenoxy)methyl]-1-benzofuran-7-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-[5-[(6-ethyl-2,3-dimethylphenoxy)methyl]-1-benzofuran-7-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCc1ccc(C)c(C)c1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2occc2c1.

What is the InChIKey of 2-[5-[(6-ethyl-2,3-dimethylphenoxy)methyl]-1-benzofuran-7-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is UJXUGLCVMFHXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BO4/c1-8-19-10-9-16(2)17(3)22(19)28-15-18-13-20-11-12-27-23(20)21(14-18)26-29-24(4,5)25(6,7)30-26/h9-14H,8,15H2,1-7H3.

What are the key properties of 2-[5-[(6-ethyl-2,3-dimethylphenoxy)methyl]-1-benzofuran-7-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2-[5-[(6-ethyl-2,3-dimethylphenoxy)methyl]-1-benzofuran-7-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 406.33 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(6-ethyl-2,3-dimethylphenoxy)methyl]-1-benzofuran-7-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 153350354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).