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

C27H26FNO4 — CID 139560229

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

ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate (PubChem CID 139560229) has the molecular formula C27H26FNO4 and a molecular weight of 447.51 g/mol. Its IUPAC name is ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
• PubChem CID: 139560229
• Molecular Formula: C27H26FNO4
• Molecular Weight: 447.51 g/mol
• Exact Mass: 447.18
• IUPAC Name: ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(C)cc1OCc1cc(-c2cccc(CN)c2)c2occc2c1F
• InChI: InChI=1S/C27H26FNO4/c1-3-31-25(30)14-20-8-7-17(2)11-24(20)33-16-21-13-23(19-6-4-5-18(12-19)15-29)27-22(26(21)28)9-10-32-27/h4-13H,3,14-16,29H2,1-2H3
• InChIKey: KLQMAHRZOFZLKK-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 74.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.51
LogP ≤ 5	5.69
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)phenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate?

The IUPAC name of ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate (CID 139560229) is ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate.

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

The canonical SMILES for ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate is CCOC(=O)Cc1ccc(C)cc1OCc1cc(-c2cccc(CN)c2)c2occc2c1F.

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

The InChIKey is KLQMAHRZOFZLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO4/c1-3-31-25(30)14-20-8-7-17(2)11-24(20)33-16-21-13-23(19-6-4-5-18(12-19)15-29)27-22(26(21)28)9-10-32-27/h4-13H,3,14-16,29H2,1-2H3.

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

ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate has a molecular weight of 447.51 g/mol, XLogP of 5.69, 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)phenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate is sourced from PubChem (CID 139560229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).