ethyl 2-[2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furo[2,3-g][1]benzofuran-3-yl]methoxy]phenyl]acetate

C27H29BO7 — CID 156725298

About ethyl 2-[2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furo[2,3-g][1]benzofuran-3-yl]methoxy]phenyl]acetate

ethyl 2-[2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furo[2,3-g][1]benzofuran-3-yl]methoxy]phenyl]acetate (PubChem CID 156725298) has the molecular formula C27H29BO7 and a molecular weight of 476.33 g/mol. Its IUPAC name is ethyl 2-[2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furo[2,3-g][1]benzofuran-3-yl]methoxy]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furo[2,3-g][1]benzofuran-3-yl]methoxy]phenyl]acetate
• PubChem CID: 156725298
• Molecular Formula: C27H29BO7
• Molecular Weight: 476.33 g/mol
• Exact Mass: 476.20
• IUPAC Name: ethyl 2-[2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furo[2,3-g][1]benzofuran-3-yl]methoxy]phenyl]acetate
• SMILES: CCOC(=O)Cc1ccccc1OCc1coc2c1cc(B1OC(C)(C)C(C)(C)O1)c1occc12
• InChI: InChI=1S/C27H29BO7/c1-6-30-23(29)13-17-9-7-8-10-22(17)32-15-18-16-33-24-19-11-12-31-25(19)21(14-20(18)24)28-34-26(2,3)27(4,5)35-28/h7-12,14,16H,6,13,15H2,1-5H3
• InChIKey: IOTDDOBMMCHVBE-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 80.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.33
LogP ≤ 5	5.16
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-[2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furo[2,3-g][1]benzofuran-3-yl]methoxy]phenyl]acetate?

The IUPAC name of ethyl 2-[2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furo[2,3-g][1]benzofuran-3-yl]methoxy]phenyl]acetate (CID 156725298) is ethyl 2-[2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furo[2,3-g][1]benzofuran-3-yl]methoxy]phenyl]acetate.

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

The canonical SMILES for ethyl 2-[2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furo[2,3-g][1]benzofuran-3-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccccc1OCc1coc2c1cc(B1OC(C)(C)C(C)(C)O1)c1occc12.

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

The InChIKey is IOTDDOBMMCHVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BO7/c1-6-30-23(29)13-17-9-7-8-10-22(17)32-15-18-16-33-24-19-11-12-31-25(19)21(14-20(18)24)28-34-26(2,3)27(4,5)35-28/h7-12,14,16H,6,13,15H2,1-5H3.

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

ethyl 2-[2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furo[2,3-g][1]benzofuran-3-yl]methoxy]phenyl]acetate has a molecular weight of 476.33 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furo[2,3-g][1]benzofuran-3-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 156725298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).