ethyl 5-[3-[2-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1,2-oxazole-3-carboxylate

C22H15F3N2O4 — CID 44572557

IUPACethyl 5-[3-[2-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(Oc3cc(C(F)(F)F)nc4ccccc34)c2)on1
InChIInChI=1S/C22H15F3N2O4/c1-2-29-21(28)17-11-18(31-27-17)13-6-5-7-14(10-13)30-19-12-20(22(23,24)25)26-16-9-4-3-8-15(16)19/h3-12H,2H2,1H3
InChIKeyYVGLBDJDAADPTL-UHFFFAOYSA-N
MW428.37 g/mol
LogP5.88
Rot. Bonds5

About ethyl 5-[3-[2-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1,2-oxazole-3-carboxylate

ethyl 5-[3-[2-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1,2-oxazole-3-carboxylate (PubChem CID 44572557) has the molecular formula C22H15F3N2O4 and a molecular weight of 428.37 g/mol. Its IUPAC name is ethyl 5-[3-[2-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[2-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1,2-oxazole-3-carboxylate
PubChem CID44572557
Molecular FormulaC22H15F3N2O4
Molecular Weight428.37 g/mol
Exact Mass428.10
IUPAC Nameethyl 5-[3-[2-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(Oc3cc(C(F)(F)F)nc4ccccc34)c2)on1
InChIInChI=1S/C22H15F3N2O4/c1-2-29-21(28)17-11-18(31-27-17)13-6-5-7-14(10-13)30-19-12-20(22(23,24)25)26-16-9-4-3-8-15(16)19/h3-12H,2H2,1H3
InChIKeyYVGLBDJDAADPTL-UHFFFAOYSA-N
XLogP5.88
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.37
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[2-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[3-[2-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1,2-oxazole-3-carboxylate (CID 44572557) is ethyl 5-[3-[2-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-[2-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[3-[2-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(-c2cccc(Oc3cc(C(F)(F)F)nc4ccccc34)c2)on1.
What is the InChIKey of ethyl 5-[3-[2-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1,2-oxazole-3-carboxylate?
The InChIKey is YVGLBDJDAADPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O4/c1-2-29-21(28)17-11-18(31-27-17)13-6-5-7-14(10-13)30-19-12-20(22(23,24)25)26-16-9-4-3-8-15(16)19/h3-12H,2H2,1H3.
What are the key properties of ethyl 5-[3-[2-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1,2-oxazole-3-carboxylate?
ethyl 5-[3-[2-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1,2-oxazole-3-carboxylate has a molecular weight of 428.37 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[2-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 44572557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).