ethyl 5-[3-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]-1,2-oxazole-3-carboxylate

C20H16F3NO5 — CID 44819365

IUPACethyl 5-[3-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(OCc3cccc(OC(F)(F)F)c3)c2)on1
InChIInChI=1S/C20H16F3NO5/c1-2-26-19(25)17-11-18(29-24-17)14-6-4-7-15(10-14)27-12-13-5-3-8-16(9-13)28-20(21,22)23/h3-11H,2,12H2,1H3
InChIKeyCTALINIYVVFXBM-UHFFFAOYSA-N
MW407.34 g/mol
LogP5.00
Rot. Bonds7

About ethyl 5-[3-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]-1,2-oxazole-3-carboxylate

ethyl 5-[3-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]-1,2-oxazole-3-carboxylate (PubChem CID 44819365) has the molecular formula C20H16F3NO5 and a molecular weight of 407.34 g/mol. Its IUPAC name is ethyl 5-[3-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]-1,2-oxazole-3-carboxylate
PubChem CID44819365
Molecular FormulaC20H16F3NO5
Molecular Weight407.34 g/mol
Exact Mass407.10
IUPAC Nameethyl 5-[3-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(OCc3cccc(OC(F)(F)F)c3)c2)on1
InChIInChI=1S/C20H16F3NO5/c1-2-26-19(25)17-11-18(29-24-17)14-6-4-7-15(10-14)27-12-13-5-3-8-16(9-13)28-20(21,22)23/h3-11H,2,12H2,1H3
InChIKeyCTALINIYVVFXBM-UHFFFAOYSA-N
XLogP5.00
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[3-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]-1,2-oxazole-3-carboxylate (CID 44819365) is ethyl 5-[3-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[3-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(-c2cccc(OCc3cccc(OC(F)(F)F)c3)c2)on1.
What is the InChIKey of ethyl 5-[3-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]-1,2-oxazole-3-carboxylate?
The InChIKey is CTALINIYVVFXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO5/c1-2-26-19(25)17-11-18(29-24-17)14-6-4-7-15(10-14)27-12-13-5-3-8-16(9-13)28-20(21,22)23/h3-11H,2,12H2,1H3.
What are the key properties of ethyl 5-[3-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]-1,2-oxazole-3-carboxylate?
ethyl 5-[3-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]-1,2-oxazole-3-carboxylate has a molecular weight of 407.34 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 44819365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).