ethyl 2-[2-[[7-[5-(azidomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate

C28H23N3O5 — CID 139560118

About ethyl 2-[2-[[7-[5-(azidomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate

ethyl 2-[2-[[7-[5-(azidomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate (PubChem CID 139560118) has the molecular formula C28H23N3O5 and a molecular weight of 481.51 g/mol. Its IUPAC name is ethyl 2-[2-[[7-[5-(azidomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[7-[5-(azidomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
• PubChem CID: 139560118
• Molecular Formula: C28H23N3O5
• Molecular Weight: 481.51 g/mol
• Exact Mass: 481.16
• IUPAC Name: ethyl 2-[2-[[7-[5-(azidomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
• SMILES: CCOC(=O)Cc1ccccc1OCc1cc(-c2cc(CN=[N+]=[N-])cc3ccoc23)c2occc2c1
• InChI: InChI=1S/C28H23N3O5/c1-2-33-26(32)15-20-5-3-4-6-25(20)36-17-19-12-22-8-10-35-28(22)24(14-19)23-13-18(16-30-31-29)11-21-7-9-34-27(21)23/h3-14H,2,15-17H2,1H3
• InChIKey: KDAJWSDTEOANBC-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 110.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.51
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[7-[5-(azidomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?

The IUPAC name of ethyl 2-[2-[[7-[5-(azidomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate (CID 139560118) is ethyl 2-[2-[[7-[5-(azidomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate.

What is the SMILES notation for ethyl 2-[2-[[7-[5-(azidomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?

The canonical SMILES for ethyl 2-[2-[[7-[5-(azidomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccccc1OCc1cc(-c2cc(CN=[N+]=[N-])cc3ccoc23)c2occc2c1.

What is the InChIKey of ethyl 2-[2-[[7-[5-(azidomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?

The InChIKey is KDAJWSDTEOANBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O5/c1-2-33-26(32)15-20-5-3-4-6-25(20)36-17-19-12-22-8-10-35-28(22)24(14-19)23-13-18(16-30-31-29)11-21-7-9-34-27(21)23/h3-14H,2,15-17H2,1H3.

What are the key properties of ethyl 2-[2-[[7-[5-(azidomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?

ethyl 2-[2-[[7-[5-(azidomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate has a molecular weight of 481.51 g/mol, XLogP of 7.34, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[7-[5-(azidomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 139560118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).