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

C18H12F6N2O4 — CID 44572600

IUPACethyl 3-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)c1cc(COc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)no1
InChIInChI=1S/C18H12F6N2O4/c1-2-28-16(27)13-6-9(26-30-13)8-29-12-7-14(18(22,23)24)25-15-10(12)4-3-5-11(15)17(19,20)21/h3-7H,2,8H2,1H3
InChIKeyNSCVIESJOHZNQI-UHFFFAOYSA-N
MW434.29 g/mol
LogP5.02
Rot. Bonds5

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

ethyl 3-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-5-carboxylate (PubChem CID 44572600) has the molecular formula C18H12F6N2O4 and a molecular weight of 434.29 g/mol. Its IUPAC name is ethyl 3-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-5-carboxylate
PubChem CID44572600
Molecular FormulaC18H12F6N2O4
Molecular Weight434.29 g/mol
Exact Mass434.07
IUPAC Nameethyl 3-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)c1cc(COc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)no1
InChIInChI=1S/C18H12F6N2O4/c1-2-28-16(27)13-6-9(26-30-13)8-29-12-7-14(18(22,23)24)25-15-10(12)4-3-5-11(15)17(19,20)21/h3-7H,2,8H2,1H3
InChIKeyNSCVIESJOHZNQI-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 3-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl 3-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-5-carboxylate (CID 44572600) is ethyl 3-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl 3-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-5-carboxylate is CCOC(=O)c1cc(COc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)no1.
What is the InChIKey of ethyl 3-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-5-carboxylate?
The InChIKey is NSCVIESJOHZNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F6N2O4/c1-2-28-16(27)13-6-9(26-30-13)8-29-12-7-14(18(22,23)24)25-15-10(12)4-3-5-11(15)17(19,20)21/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 3-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-5-carboxylate?
ethyl 3-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-5-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 3-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 44572600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).