ethyl 5-[[2,6-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate

C18H12F6N2O4 — CID 44572347

IUPACethyl 5-[[2,6-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(COc2cc(C(F)(F)F)nc3ccc(C(F)(F)F)cc23)on1
InChIInChI=1S/C18H12F6N2O4/c1-2-28-16(27)13-6-10(30-26-13)8-29-14-7-15(18(22,23)24)25-12-4-3-9(5-11(12)14)17(19,20)21/h3-7H,2,8H2,1H3
InChIKeyPICOXPRURKEJJL-UHFFFAOYSA-N
MW434.29 g/mol
LogP5.02
Rot. Bonds5

About ethyl 5-[[2,6-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate

ethyl 5-[[2,6-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate (PubChem CID 44572347) has the molecular formula C18H12F6N2O4 and a molecular weight of 434.29 g/mol. Its IUPAC name is ethyl 5-[[2,6-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2,6-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate
PubChem CID44572347
Molecular FormulaC18H12F6N2O4
Molecular Weight434.29 g/mol
Exact Mass434.07
IUPAC Nameethyl 5-[[2,6-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(COc2cc(C(F)(F)F)nc3ccc(C(F)(F)F)cc23)on1
InChIInChI=1S/C18H12F6N2O4/c1-2-28-16(27)13-6-10(30-26-13)8-29-14-7-15(18(22,23)24)25-12-4-3-9(5-11(12)14)17(19,20)21/h3-7H,2,8H2,1H3
InChIKeyPICOXPRURKEJJL-UHFFFAOYSA-N
XLogP5.02
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.29
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2,6-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[[2,6-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate (CID 44572347) is ethyl 5-[[2,6-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[[2,6-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[[2,6-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(COc2cc(C(F)(F)F)nc3ccc(C(F)(F)F)cc23)on1.
What is the InChIKey of ethyl 5-[[2,6-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate?
The InChIKey is PICOXPRURKEJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F6N2O4/c1-2-28-16(27)13-6-10(30-26-13)8-29-14-7-15(18(22,23)24)25-12-4-3-9(5-11(12)14)17(19,20)21/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 5-[[2,6-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate?
ethyl 5-[[2,6-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate has a molecular weight of 434.29 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2,6-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 44572347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).