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

C19H14F6N2O4 — CID 44572556

IUPACethyl 5-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]oxyethyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(CCOc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)on1
InChIInChI=1S/C19H14F6N2O4/c1-2-29-17(28)13-8-10(31-27-13)6-7-30-14-9-15(19(23,24)25)26-16-11(14)4-3-5-12(16)18(20,21)22/h3-5,8-9H,2,6-7H2,1H3
InChIKeyFNUMOCOHNYOTGA-UHFFFAOYSA-N
MW448.32 g/mol
LogP5.06
Rot. Bonds6

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

ethyl 5-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]oxyethyl]-1,2-oxazole-3-carboxylate (PubChem CID 44572556) has the molecular formula C19H14F6N2O4 and a molecular weight of 448.32 g/mol. Its IUPAC name is ethyl 5-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]oxyethyl]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]oxyethyl]-1,2-oxazole-3-carboxylate
PubChem CID44572556
Molecular FormulaC19H14F6N2O4
Molecular Weight448.32 g/mol
Exact Mass448.09
IUPAC Nameethyl 5-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]oxyethyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(CCOc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)on1
InChIInChI=1S/C19H14F6N2O4/c1-2-29-17(28)13-8-10(31-27-13)6-7-30-14-9-15(19(23,24)25)26-16-11(14)4-3-5-12(16)18(20,21)22/h3-5,8-9H,2,6-7H2,1H3
InChIKeyFNUMOCOHNYOTGA-UHFFFAOYSA-N
XLogP5.06
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.32
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]oxyethyl]-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]oxyethyl]-1,2-oxazole-3-carboxylate (CID 44572556) is ethyl 5-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]oxyethyl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]oxyethyl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]oxyethyl]-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(CCOc2cc(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]oxyethyl]-1,2-oxazole-3-carboxylate?
The InChIKey is FNUMOCOHNYOTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F6N2O4/c1-2-29-17(28)13-8-10(31-27-13)6-7-30-14-9-15(19(23,24)25)26-16-11(14)4-3-5-12(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]oxyethyl]-1,2-oxazole-3-carboxylate?
ethyl 5-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]oxyethyl]-1,2-oxazole-3-carboxylate has a molecular weight of 448.32 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]oxyethyl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 44572556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).