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

C22H20F6N2O4 — CID 46230031

IUPAChexyl 5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate
SMILESCCCCCCOC(=O)c1cc(COc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)on1
InChIInChI=1S/C22H20F6N2O4/c1-2-3-4-5-9-32-20(31)16-10-13(34-30-16)12-33-17-11-18(22(26,27)28)29-19-14(17)7-6-8-15(19)21(23,24)25/h6-8,10-11H,2-5,9,12H2,1H3
InChIKeyNUQKANHXLKOPTD-UHFFFAOYSA-N
MW490.40 g/mol
LogP6.58
Rot. Bonds9

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

hexyl 5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate (PubChem CID 46230031) has the molecular formula C22H20F6N2O4 and a molecular weight of 490.40 g/mol. Its IUPAC name is hexyl 5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Namehexyl 5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate
PubChem CID46230031
Molecular FormulaC22H20F6N2O4
Molecular Weight490.40 g/mol
Exact Mass490.13
IUPAC Namehexyl 5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate
SMILESCCCCCCOC(=O)c1cc(COc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)on1
InChIInChI=1S/C22H20F6N2O4/c1-2-3-4-5-9-32-20(31)16-10-13(34-30-16)12-33-17-11-18(22(26,27)28)29-19-14(17)7-6-8-15(19)21(23,24)25/h6-8,10-11H,2-5,9,12H2,1H3
InChIKeyNUQKANHXLKOPTD-UHFFFAOYSA-N
XLogP6.58
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.40
LogP ≤ 56.58
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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Related Compounds

5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-N,N-diethyl-1,2-oxazole-3-carboxamide
CID 46230084
ethyl 5-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethyl]-1,2-oxazole-3-carboxylate
CID 44549459
tridecyl 2-fluoro-3-(trifluoromethyl)benzoate
CID 91731222
octyl 2-fluoro-6-(trifluoromethyl)benzoate
CID 91730635
heptyl 2,3-bis(trifluoromethyl)benzoate
CID 139714224
6-O-decyl 2-O-nonyl pyridine-2,6-dicarboxylate
CID 91725154
2-[2,8-bis(trifluoromethyl)quinolin-4-yl]oxy-N-(3,5-dimethylphenyl)acetamide
CID 155925506
2-O-butyl 6-O-dodecyl pyridine-2,6-dicarboxylate
CID 91735947
octadecyl 3-(trifluoromethyl)benzoate
CID 605694
[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxy-pyridin-2-ylmethyl]-trimethylsilane
CID 23256517
4-O-[2-fluoro-3-(trifluoromethyl)phenyl] 1-O-heptyl benzene-1,4-dicarboxylate
CID 91738377
1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-butoxyethanol
CID 46232979

Frequently Asked Questions

What is the IUPAC name of hexyl 5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate?
The IUPAC name of hexyl 5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate (CID 46230031) is hexyl 5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for hexyl 5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for hexyl 5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate is CCCCCCOC(=O)c1cc(COc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)on1.
What is the InChIKey of hexyl 5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate?
The InChIKey is NUQKANHXLKOPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F6N2O4/c1-2-3-4-5-9-32-20(31)16-10-13(34-30-16)12-33-17-11-18(22(26,27)28)29-19-14(17)7-6-8-15(19)21(23,24)25/h6-8,10-11H,2-5,9,12H2,1H3.
What are the key properties of hexyl 5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate?
hexyl 5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate has a molecular weight of 490.40 g/mol, XLogP of 6.58, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 46230031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).