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

C19H14F3NO4 — CID 44819008

IUPACethyl 5-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(Oc3cccc(C(F)(F)F)c3)c2)on1
InChIInChI=1S/C19H14F3NO4/c1-2-25-18(24)16-11-17(27-23-16)12-5-3-7-14(9-12)26-15-8-4-6-13(10-15)19(20,21)22/h3-11H,2H2,1H3
InChIKeyYQIDTOMUBAGGEH-UHFFFAOYSA-N
MW377.32 g/mol
LogP5.33
Rot. Bonds5

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

ethyl 5-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2-oxazole-3-carboxylate (PubChem CID 44819008) has the molecular formula C19H14F3NO4 and a molecular weight of 377.32 g/mol. Its IUPAC name is ethyl 5-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2-oxazole-3-carboxylate
PubChem CID44819008
Molecular FormulaC19H14F3NO4
Molecular Weight377.32 g/mol
Exact Mass377.09
IUPAC Nameethyl 5-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(Oc3cccc(C(F)(F)F)c3)c2)on1
InChIInChI=1S/C19H14F3NO4/c1-2-25-18(24)16-11-17(27-23-16)12-5-3-7-14(9-12)26-15-8-4-6-13(10-15)19(20,21)22/h3-11H,2H2,1H3
InChIKeyYQIDTOMUBAGGEH-UHFFFAOYSA-N
XLogP5.33
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.32
LogP ≤ 55.33
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)phenoxy]phenyl]-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2-oxazole-3-carboxylate (CID 44819008) is ethyl 5-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(-c2cccc(Oc3cccc(C(F)(F)F)c3)c2)on1.
What is the InChIKey of ethyl 5-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2-oxazole-3-carboxylate?
The InChIKey is YQIDTOMUBAGGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO4/c1-2-25-18(24)16-11-17(27-23-16)12-5-3-7-14(9-12)26-15-8-4-6-13(10-15)19(20,21)22/h3-11H,2H2,1H3.
What are the key properties of ethyl 5-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2-oxazole-3-carboxylate?
ethyl 5-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2-oxazole-3-carboxylate has a molecular weight of 377.32 g/mol, XLogP of 5.33, 5 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)phenoxy]phenyl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 44819008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).