ethyl 2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanoate

C23H23F3N2O5 — CID 76777846

About ethyl 2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanoate

ethyl 2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanoate (PubChem CID 76777846) has the molecular formula C23H23F3N2O5 and a molecular weight of 464.44 g/mol. Its IUPAC name is ethyl 2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl 2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanoate
• PubChem CID: 76777846
• Molecular Formula: C23H23F3N2O5
• Molecular Weight: 464.44 g/mol
• Exact Mass: 464.16
• IUPAC Name: ethyl 2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanoate
• SMILES: CCOC(=O)C(C)Oc1ccc(-c2nc(-c3ccc(OC(C)C)c(C(F)(F)F)c3)no2)cc1
• InChI: InChI=1S/C23H23F3N2O5/c1-5-30-22(29)14(4)32-17-9-6-15(7-10-17)21-27-20(28-33-21)16-8-11-19(31-13(2)3)18(12-16)23(24,25)26/h6-14H,5H2,1-4H3
• InChIKey: ZOLALWDFBDIYMX-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 83.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.44
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanoate?

The IUPAC name of ethyl 2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanoate (CID 76777846) is ethyl 2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanoate.

What is the SMILES notation for ethyl 2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanoate?

The canonical SMILES for ethyl 2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanoate is CCOC(=O)C(C)Oc1ccc(-c2nc(-c3ccc(OC(C)C)c(C(F)(F)F)c3)no2)cc1.

What is the InChIKey of ethyl 2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanoate?

The InChIKey is ZOLALWDFBDIYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O5/c1-5-30-22(29)14(4)32-17-9-6-15(7-10-17)21-27-20(28-33-21)16-8-11-19(31-13(2)3)18(12-16)23(24,25)26/h6-14H,5H2,1-4H3.

What are the key properties of ethyl 2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanoate?

ethyl 2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanoate has a molecular weight of 464.44 g/mol, XLogP of 5.54, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanoate is sourced from PubChem (CID 76777846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).