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

C29H27FN2O5 — CID 139560951

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

ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-cyanophenyl]acetate (PubChem CID 139560951) has the molecular formula C29H27FN2O5 and a molecular weight of 502.54 g/mol. Its IUPAC name is ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-cyanophenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-cyanophenyl]acetate
• PubChem CID: 139560951
• Molecular Formula: C29H27FN2O5
• Molecular Weight: 502.54 g/mol
• Exact Mass: 502.19
• IUPAC Name: ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-cyanophenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(C#N)cc1OCc1cc(-c2cccc(CN)c2F)c2oc(COC)cc2c1
• InChI: InChI=1S/C29H27FN2O5/c1-3-35-27(33)13-20-8-7-18(14-31)11-26(20)36-16-19-9-22-12-23(17-34-2)37-29(22)25(10-19)24-6-4-5-21(15-32)28(24)30/h4-12H,3,13,15-17,32H2,1-2H3
• InChIKey: CQJRORSQEWQIIP-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 107.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.54
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-cyanophenyl]acetate (CID 139560951) is ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-cyanophenyl]acetate.

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

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

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

The InChIKey is CQJRORSQEWQIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN2O5/c1-3-35-27(33)13-20-8-7-18(14-31)11-26(20)36-16-19-9-22-12-23(17-34-2)37-29(22)25(10-19)24-6-4-5-21(15-32)28(24)30/h4-12H,3,13,15-17,32H2,1-2H3.

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

ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-cyanophenyl]acetate has a molecular weight of 502.54 g/mol, XLogP of 5.40, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-cyanophenyl]acetate is sourced from PubChem (CID 139560951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).