ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate

C26H22F3NO4 — CID 139561185

About ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate

ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate (PubChem CID 139561185) has the molecular formula C26H22F3NO4 and a molecular weight of 469.46 g/mol. Its IUPAC name is ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate
• PubChem CID: 139561185
• Molecular Formula: C26H22F3NO4
• Molecular Weight: 469.46 g/mol
• Exact Mass: 469.15
• IUPAC Name: ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(F)cc1OCc1cc(-c2cccc(CN)c2F)c2oc(F)cc2c1
• InChI: InChI=1S/C26H22F3NO4/c1-2-32-24(31)11-16-6-7-19(27)12-22(16)33-14-15-8-18-10-23(28)34-26(18)21(9-15)20-5-3-4-17(13-30)25(20)29/h3-10,12H,2,11,13-14,30H2,1H3
• InChIKey: MXDQRPTYJWSGEJ-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 74.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.46
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate?

The IUPAC name of ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate (CID 139561185) is ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate.

What is the SMILES notation for ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate?

The canonical SMILES for ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate is CCOC(=O)Cc1ccc(F)cc1OCc1cc(-c2cccc(CN)c2F)c2oc(F)cc2c1.

What is the InChIKey of ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate?

The InChIKey is MXDQRPTYJWSGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO4/c1-2-32-24(31)11-16-6-7-19(27)12-22(16)33-14-15-8-18-10-23(28)34-26(18)21(9-15)20-5-3-4-17(13-30)25(20)29/h3-10,12H,2,11,13-14,30H2,1H3.

What are the key properties of ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate?

ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate has a molecular weight of 469.46 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate is sourced from PubChem (CID 139561185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).