ethyl 2-[2-[[2-(2-hydroxyethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate

C28H35BO8 — CID 153279599

About ethyl 2-[2-[[2-(2-hydroxyethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate

ethyl 2-[2-[[2-(2-hydroxyethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate (PubChem CID 153279599) has the molecular formula C28H35BO8 and a molecular weight of 510.39 g/mol. Its IUPAC name is ethyl 2-[2-[[2-(2-hydroxyethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[2-(2-hydroxyethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate
• PubChem CID: 153279599
• Molecular Formula: C28H35BO8
• Molecular Weight: 510.39 g/mol
• Exact Mass: 510.24
• IUPAC Name: ethyl 2-[2-[[2-(2-hydroxyethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(OC)cc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2oc(CCO)cc2c1
• InChI: InChI=1S/C28H35BO8/c1-7-33-25(31)15-19-8-9-21(32-6)16-24(19)34-17-18-12-20-14-22(10-11-30)35-26(20)23(13-18)29-36-27(2,3)28(4,5)37-29/h8-9,12-14,16,30H,7,10-11,15,17H2,1-6H3
• InChIKey: KZBZIBHRHHHIEH-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 96.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.39
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-(2-hydroxyethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate?

The IUPAC name of ethyl 2-[2-[[2-(2-hydroxyethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate (CID 153279599) is ethyl 2-[2-[[2-(2-hydroxyethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate.

What is the SMILES notation for ethyl 2-[2-[[2-(2-hydroxyethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate?

The canonical SMILES for ethyl 2-[2-[[2-(2-hydroxyethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate is CCOC(=O)Cc1ccc(OC)cc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2oc(CCO)cc2c1.

What is the InChIKey of ethyl 2-[2-[[2-(2-hydroxyethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate?

The InChIKey is KZBZIBHRHHHIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35BO8/c1-7-33-25(31)15-19-8-9-21(32-6)16-24(19)34-17-18-12-20-14-22(10-11-30)35-26(20)23(13-18)29-36-27(2,3)28(4,5)37-29/h8-9,12-14,16,30H,7,10-11,15,17H2,1-6H3.

What are the key properties of ethyl 2-[2-[[2-(2-hydroxyethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate?

ethyl 2-[2-[[2-(2-hydroxyethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate has a molecular weight of 510.39 g/mol, XLogP of 3.96, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[2-(2-hydroxyethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate is sourced from PubChem (CID 153279599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).