1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate

C22H17F3N2O5 — CID 55504941

About 1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate

1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 55504941) has the molecular formula C22H17F3N2O5 and a molecular weight of 446.38 g/mol. Its IUPAC name is 1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: 1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate
• PubChem CID: 55504941
• Molecular Formula: C22H17F3N2O5
• Molecular Weight: 446.38 g/mol
• Exact Mass: 446.11
• IUPAC Name: 1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate
• SMILES: COCc1c(C(=O)OC(C)c2nc(-c3cccc(C(F)(F)F)c3)no2)oc2ccccc12
• InChI: InChI=1S/C22H17F3N2O5/c1-12(20-26-19(27-32-20)13-6-5-7-14(10-13)22(23,24)25)30-21(28)18-16(11-29-2)15-8-3-4-9-17(15)31-18/h3-10,12H,11H2,1-2H3
• InChIKey: QLSVNELEZWWEQU-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 87.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.38
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate?

The IUPAC name of 1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate (CID 55504941) is 1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate.

What is the SMILES notation for 1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate?

The canonical SMILES for 1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate is COCc1c(C(=O)OC(C)c2nc(-c3cccc(C(F)(F)F)c3)no2)oc2ccccc12.

What is the InChIKey of 1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate?

The InChIKey is QLSVNELEZWWEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O5/c1-12(20-26-19(27-32-20)13-6-5-7-14(10-13)22(23,24)25)30-21(28)18-16(11-29-2)15-8-3-4-9-17(15)31-18/h3-10,12H,11H2,1-2H3.

What are the key properties of 1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate?

1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 446.38 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 55504941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).