ethyl 5-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethyl]-1,2-oxazole-3-carboxylate

C19H14F6N2O3 — CID 44549459

IUPACethyl 5-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(CCc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)on1
InChIInChI=1S/C19H14F6N2O3/c1-2-29-17(28)14-9-11(30-27-14)7-6-10-8-15(19(23,24)25)26-16-12(10)4-3-5-13(16)18(20,21)22/h3-5,8-9H,2,6-7H2,1H3
InChIKeyCYVXVJKVZWZKPX-UHFFFAOYSA-N
MW432.32 g/mol
LogP5.22
Rot. Bonds5

About ethyl 5-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethyl]-1,2-oxazole-3-carboxylate

ethyl 5-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethyl]-1,2-oxazole-3-carboxylate (PubChem CID 44549459) has the molecular formula C19H14F6N2O3 and a molecular weight of 432.32 g/mol. Its IUPAC name is ethyl 5-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethyl]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethyl]-1,2-oxazole-3-carboxylate
PubChem CID44549459
Molecular FormulaC19H14F6N2O3
Molecular Weight432.32 g/mol
Exact Mass432.09
IUPAC Nameethyl 5-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(CCc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)on1
InChIInChI=1S/C19H14F6N2O3/c1-2-29-17(28)14-9-11(30-27-14)7-6-10-8-15(19(23,24)25)26-16-12(10)4-3-5-13(16)18(20,21)22/h3-5,8-9H,2,6-7H2,1H3
InChIKeyCYVXVJKVZWZKPX-UHFFFAOYSA-N
XLogP5.22
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.32
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]oxyethyl]-1,2-oxazole-3-carboxylate
CID 44572556
hexyl 5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate
CID 46230031
4-ethyl-2,8-bis(trifluoromethyl)quinoline
CID 88573891
5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-N,N-diethyl-1,2-oxazole-3-carboxamide
CID 46230084
ethyl 5-(2-phenylethyl)-1,2-oxazole-3-carboxylate
CID 90326174
[2,8-bis(trifluoromethyl)quinolin-4-yl]-deuteriomethanol
CID 88591212
ethyl 5-[[2-(trifluoromethyl)quinolin-7-yl]oxymethyl]-1,2-oxazole-3-carboxylate
CID 46230180
ethyl 5,7-bis(trifluoromethyl)-1,8-naphthyridine-2-carboxylate
CID 66545150
ethyl 5-(aminomethyl)-1,2-oxazole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 68804151
ethyl 5-tridecyl-1,2-oxazole-3-carboxylate
CID 13169319
ethyl 5-[3-[2-amino-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,2-oxazole-3-carboxylate
CID 162676778
ethyl 5-[[3-(trifluoromethylsulfanyl)phenoxy]methyl]-1,2-oxazole-3-carboxylate
CID 90325851

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethyl]-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethyl]-1,2-oxazole-3-carboxylate (CID 44549459) is ethyl 5-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethyl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethyl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethyl]-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(CCc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)on1.
What is the InChIKey of ethyl 5-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethyl]-1,2-oxazole-3-carboxylate?
The InChIKey is CYVXVJKVZWZKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F6N2O3/c1-2-29-17(28)14-9-11(30-27-14)7-6-10-8-15(19(23,24)25)26-16-12(10)4-3-5-13(16)18(20,21)22/h3-5,8-9H,2,6-7H2,1H3.
What are the key properties of ethyl 5-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethyl]-1,2-oxazole-3-carboxylate?
ethyl 5-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethyl]-1,2-oxazole-3-carboxylate has a molecular weight of 432.32 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethyl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 44549459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).