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

C18H15F3N2O4 — CID 44572404

IUPACethyl 5-[[8-methyl-2-(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(COc2cc(C(F)(F)F)nc3c(C)cccc23)on1
InChIInChI=1S/C18H15F3N2O4/c1-3-25-17(24)13-7-11(27-23-13)9-26-14-8-15(18(19,20)21)22-16-10(2)5-4-6-12(14)16/h4-8H,3,9H2,1-2H3
InChIKeyXQVXSGXSECAROR-UHFFFAOYSA-N
MW380.32 g/mol
LogP4.31
Rot. Bonds5

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

ethyl 5-[[8-methyl-2-(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate (PubChem CID 44572404) has the molecular formula C18H15F3N2O4 and a molecular weight of 380.32 g/mol. Its IUPAC name is ethyl 5-[[8-methyl-2-(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[8-methyl-2-(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate
PubChem CID44572404
Molecular FormulaC18H15F3N2O4
Molecular Weight380.32 g/mol
Exact Mass380.10
IUPAC Nameethyl 5-[[8-methyl-2-(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(COc2cc(C(F)(F)F)nc3c(C)cccc23)on1
InChIInChI=1S/C18H15F3N2O4/c1-3-25-17(24)13-7-11(27-23-13)9-26-14-8-15(18(19,20)21)22-16-10(2)5-4-6-12(14)16/h4-8H,3,9H2,1-2H3
InChIKeyXQVXSGXSECAROR-UHFFFAOYSA-N
XLogP4.31
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[8-methyl-2-(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[[8-methyl-2-(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate (CID 44572404) is ethyl 5-[[8-methyl-2-(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[[8-methyl-2-(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[[8-methyl-2-(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(COc2cc(C(F)(F)F)nc3c(C)cccc23)on1.
What is the InChIKey of ethyl 5-[[8-methyl-2-(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate?
The InChIKey is XQVXSGXSECAROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O4/c1-3-25-17(24)13-7-11(27-23-13)9-26-14-8-15(18(19,20)21)22-16-10(2)5-4-6-12(14)16/h4-8H,3,9H2,1-2H3.
What are the key properties of ethyl 5-[[8-methyl-2-(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate?
ethyl 5-[[8-methyl-2-(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate has a molecular weight of 380.32 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[8-methyl-2-(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 44572404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).