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

C18H12F6N2O4 — CID 16750574

IUPACethyl 5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(COc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)on1
InChIInChI=1S/C18H12F6N2O4/c1-2-28-16(27)12-6-9(30-26-12)8-29-13-7-14(18(22,23)24)25-15-10(13)4-3-5-11(15)17(19,20)21/h3-7H,2,8H2,1H3
InChIKeyALIDFYJKDZHROK-UHFFFAOYSA-N
MW434.29 g/mol
LogP5.02
Rot. Bonds5

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

ethyl 5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate (PubChem CID 16750574) has the molecular formula C18H12F6N2O4 and a molecular weight of 434.29 g/mol. Its IUPAC name is ethyl 5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate
PubChem CID16750574
Molecular FormulaC18H12F6N2O4
Molecular Weight434.29 g/mol
Exact Mass434.07
IUPAC Nameethyl 5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(COc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)on1
InChIInChI=1S/C18H12F6N2O4/c1-2-28-16(27)12-6-9(30-26-12)8-29-13-7-14(18(22,23)24)25-15-10(13)4-3-5-11(15)17(19,20)21/h3-7H,2,8H2,1H3
InChIKeyALIDFYJKDZHROK-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-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate (CID 16750574) is ethyl 5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(COc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)on1.
What is the InChIKey of ethyl 5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate?
The InChIKey is ALIDFYJKDZHROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F6N2O4/c1-2-28-16(27)12-6-9(30-26-12)8-29-13-7-14(18(22,23)24)25-15-10(13)4-3-5-11(15)17(19,20)21/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate?
ethyl 5-[[2,8-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-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 16750574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).