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

C20H16F6N2O4 — CID 46230030

IUPACbutyl 5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate
SMILESCCCCOC(=O)c1cc(COc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)on1
InChIInChI=1S/C20H16F6N2O4/c1-2-3-7-30-18(29)14-8-11(32-28-14)10-31-15-9-16(20(24,25)26)27-17-12(15)5-4-6-13(17)19(21,22)23/h4-6,8-9H,2-3,7,10H2,1H3
InChIKeyGFCYIRSHWTWJIX-UHFFFAOYSA-N
MW462.35 g/mol
LogP5.80
Rot. Bonds7

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

butyl 5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate (PubChem CID 46230030) has the molecular formula C20H16F6N2O4 and a molecular weight of 462.35 g/mol. Its IUPAC name is butyl 5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Namebutyl 5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate
PubChem CID46230030
Molecular FormulaC20H16F6N2O4
Molecular Weight462.35 g/mol
Exact Mass462.10
IUPAC Namebutyl 5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate
SMILESCCCCOC(=O)c1cc(COc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)on1
InChIInChI=1S/C20H16F6N2O4/c1-2-3-7-30-18(29)14-8-11(32-28-14)10-31-15-9-16(20(24,25)26)27-17-12(15)5-4-6-13(17)19(21,22)23/h4-6,8-9H,2-3,7,10H2,1H3
InChIKeyGFCYIRSHWTWJIX-UHFFFAOYSA-N
XLogP5.80
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.35
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate?
The IUPAC name of butyl 5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate (CID 46230030) is butyl 5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for butyl 5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for butyl 5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate is CCCCOC(=O)c1cc(COc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)on1.
What is the InChIKey of butyl 5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate?
The InChIKey is GFCYIRSHWTWJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F6N2O4/c1-2-3-7-30-18(29)14-8-11(32-28-14)10-31-15-9-16(20(24,25)26)27-17-12(15)5-4-6-13(17)19(21,22)23/h4-6,8-9H,2-3,7,10H2,1H3.
What are the key properties of butyl 5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate?
butyl 5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate has a molecular weight of 462.35 g/mol, XLogP of 5.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 46230030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).