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

C27H24F3NO4 — CID 139560148

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

ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate (PubChem CID 139560148) has the molecular formula C27H24F3NO4 and a molecular weight of 483.49 g/mol. Its IUPAC name is ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
• PubChem CID: 139560148
• Molecular Formula: C27H24F3NO4
• Molecular Weight: 483.49 g/mol
• Exact Mass: 483.17
• IUPAC Name: ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
• SMILES: CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2oc(C(F)(F)F)cc2c1
• InChI: InChI=1S/C27H24F3NO4/c1-2-33-25(32)14-20-7-3-4-9-23(20)34-16-18-11-21-13-24(27(28,29)30)35-26(21)22(12-18)19-8-5-6-17(10-19)15-31/h3-13H,2,14-16,31H2,1H3
• InChIKey: CPRKDZJAKXCWHV-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 74.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.49
LogP ≤ 5	6.26
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]-2-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate?

The IUPAC name of ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate (CID 139560148) is ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate.

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

The canonical SMILES for ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2oc(C(F)(F)F)cc2c1.

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

The InChIKey is CPRKDZJAKXCWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3NO4/c1-2-33-25(32)14-20-7-3-4-9-23(20)34-16-18-11-21-13-24(27(28,29)30)35-26(21)22(12-18)19-8-5-6-17(10-19)15-31/h3-13H,2,14-16,31H2,1H3.

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

ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate has a molecular weight of 483.49 g/mol, XLogP of 6.26, 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]-2-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 139560148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).