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

C20H16F3NO4 — CID 44819190

IUPACethyl 5-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(OCc3cccc(C(F)(F)F)c3)c2)on1
InChIInChI=1S/C20H16F3NO4/c1-2-26-19(25)17-11-18(28-24-17)14-6-4-8-16(10-14)27-12-13-5-3-7-15(9-13)20(21,22)23/h3-11H,2,12H2,1H3
InChIKeyGKAODHLUFXGSAX-UHFFFAOYSA-N
MW391.35 g/mol
LogP5.12
Rot. Bonds6

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

ethyl 5-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2-oxazole-3-carboxylate (PubChem CID 44819190) has the molecular formula C20H16F3NO4 and a molecular weight of 391.35 g/mol. Its IUPAC name is ethyl 5-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2-oxazole-3-carboxylate
PubChem CID44819190
Molecular FormulaC20H16F3NO4
Molecular Weight391.35 g/mol
Exact Mass391.10
IUPAC Nameethyl 5-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(OCc3cccc(C(F)(F)F)c3)c2)on1
InChIInChI=1S/C20H16F3NO4/c1-2-26-19(25)17-11-18(28-24-17)14-6-4-8-16(10-14)27-12-13-5-3-7-15(9-13)20(21,22)23/h3-11H,2,12H2,1H3
InChIKeyGKAODHLUFXGSAX-UHFFFAOYSA-N
XLogP5.12
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.35
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2-oxazole-3-carboxylate (CID 44819190) is ethyl 5-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(-c2cccc(OCc3cccc(C(F)(F)F)c3)c2)on1.
What is the InChIKey of ethyl 5-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2-oxazole-3-carboxylate?
The InChIKey is GKAODHLUFXGSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO4/c1-2-26-19(25)17-11-18(28-24-17)14-6-4-8-16(10-14)27-12-13-5-3-7-15(9-13)20(21,22)23/h3-11H,2,12H2,1H3.
What are the key properties of ethyl 5-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2-oxazole-3-carboxylate?
ethyl 5-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2-oxazole-3-carboxylate has a molecular weight of 391.35 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 44819190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).