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

C29H30FNO4 — CID 139560317

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

ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-propan-2-ylphenyl]acetate (PubChem CID 139560317) has the molecular formula C29H30FNO4 and a molecular weight of 475.56 g/mol. Its IUPAC name is ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-propan-2-ylphenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-propan-2-ylphenyl]acetate
• PubChem CID: 139560317
• Molecular Formula: C29H30FNO4
• Molecular Weight: 475.56 g/mol
• Exact Mass: 475.22
• IUPAC Name: ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-propan-2-ylphenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(C(C)C)cc1OCc1cc(-c2cccc(CN)c2F)c2occc2c1
• InChI: InChI=1S/C29H30FNO4/c1-4-33-27(32)15-21-9-8-20(18(2)3)14-26(21)35-17-19-12-22-10-11-34-29(22)25(13-19)24-7-5-6-23(16-31)28(24)30/h5-14,18H,4,15-17,31H2,1-3H3
• InChIKey: WNEGSTFGDIFRBV-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 74.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.56
LogP ≤ 5	6.51
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]-1-benzofuran-5-yl]methoxy]-4-propan-2-ylphenyl]acetate?

The IUPAC name of ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-propan-2-ylphenyl]acetate (CID 139560317) is ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-propan-2-ylphenyl]acetate.

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

The canonical SMILES for ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-propan-2-ylphenyl]acetate is CCOC(=O)Cc1ccc(C(C)C)cc1OCc1cc(-c2cccc(CN)c2F)c2occc2c1.

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

The InChIKey is WNEGSTFGDIFRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FNO4/c1-4-33-27(32)15-21-9-8-20(18(2)3)14-26(21)35-17-19-12-22-10-11-34-29(22)25(13-19)24-7-5-6-23(16-31)28(24)30/h5-14,18H,4,15-17,31H2,1-3H3.

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

ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-propan-2-ylphenyl]acetate has a molecular weight of 475.56 g/mol, XLogP of 6.51, 9 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]-1-benzofuran-5-yl]methoxy]-4-propan-2-ylphenyl]acetate is sourced from PubChem (CID 139560317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).