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

C23H23F3N2O5 — CID 58404479

IUPACethyl (2R)-2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanoate
SMILESCCOC(=O)[C@@H](C)Oc1ccc(-c2nc(-c3ccc(OC(C)C)c(C(F)(F)F)c3)no2)cc1
InChIInChI=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/t14-/m1/s1
InChIKeyZOLALWDFBDIYMX-CQSZACIVSA-N
MW464.44 g/mol
LogP5.54
Rot. Bonds8

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

ethyl (2R)-2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanoate (PubChem CID 58404479) has the molecular formula C23H23F3N2O5 and a molecular weight of 464.44 g/mol. Its IUPAC name is ethyl (2R)-2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanoate
PubChem CID58404479
Molecular FormulaC23H23F3N2O5
Molecular Weight464.44 g/mol
Exact Mass464.16
IUPAC Nameethyl (2R)-2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanoate
SMILESCCOC(=O)[C@@H](C)Oc1ccc(-c2nc(-c3ccc(OC(C)C)c(C(F)(F)F)c3)no2)cc1
InChIInChI=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/t14-/m1/s1
InChIKeyZOLALWDFBDIYMX-CQSZACIVSA-N
XLogP5.54
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.44
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanoate?
The IUPAC name of ethyl (2R)-2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanoate (CID 58404479) is ethyl (2R)-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 (2R)-2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanoate?
The canonical SMILES for ethyl (2R)-2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanoate is CCOC(=O)[C@@H](C)Oc1ccc(-c2nc(-c3ccc(OC(C)C)c(C(F)(F)F)c3)no2)cc1.
What is the InChIKey of ethyl (2R)-2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanoate?
The InChIKey is ZOLALWDFBDIYMX-CQSZACIVSA-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/t14-/m1/s1.
What are the key properties of ethyl (2R)-2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanoate?
ethyl (2R)-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 (2R)-2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanoate is sourced from PubChem (CID 58404479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).