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

C27H23BrF3NO4 — CID 165112707

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

ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-bromophenyl]acetate (PubChem CID 165112707) has the molecular formula C27H23BrF3NO4 and a molecular weight of 562.38 g/mol. Its IUPAC name is ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-bromophenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-bromophenyl]acetate
• PubChem CID: 165112707
• Molecular Formula: C27H23BrF3NO4
• Molecular Weight: 562.38 g/mol
• Exact Mass: 561.08
• IUPAC Name: ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-bromophenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(Br)cc1OCc1cc(-c2cccc(CN)c2)c2occ(C(F)(F)F)c2c1
• InChI: InChI=1S/C27H23BrF3NO4/c1-2-34-25(33)11-19-6-7-20(28)12-24(19)35-14-17-9-21(18-5-3-4-16(8-18)13-32)26-22(10-17)23(15-36-26)27(29,30)31/h3-10,12,15H,2,11,13-14,32H2,1H3
• InChIKey: MZTUXPZACPYWTE-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 74.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.38
LogP ≤ 5	7.02
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]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-bromophenyl]acetate?

The IUPAC name of ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-bromophenyl]acetate (CID 165112707) is ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-bromophenyl]acetate.

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

The canonical SMILES for ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-bromophenyl]acetate is CCOC(=O)Cc1ccc(Br)cc1OCc1cc(-c2cccc(CN)c2)c2occ(C(F)(F)F)c2c1.

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

The InChIKey is MZTUXPZACPYWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrF3NO4/c1-2-34-25(33)11-19-6-7-20(28)12-24(19)35-14-17-9-21(18-5-3-4-16(8-18)13-32)26-22(10-17)23(15-36-26)27(29,30)31/h3-10,12,15H,2,11,13-14,32H2,1H3.

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

ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-bromophenyl]acetate has a molecular weight of 562.38 g/mol, XLogP of 7.02, 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]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-bromophenyl]acetate is sourced from PubChem (CID 165112707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).