tert-butyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate

C17H21BrFNO5 — CID 155413760

IUPACtert-butyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate
SMILESCCOC1CON=C1c1cc(Br)c(F)cc1OCC(=O)OC(C)(C)C
InChIInChI=1S/C17H21BrFNO5/c1-5-22-14-8-24-20-16(14)10-6-11(18)12(19)7-13(10)23-9-15(21)25-17(2,3)4/h6-7,14H,5,8-9H2,1-4H3
InChIKeyGBBODTZVTJYBHP-UHFFFAOYSA-N
MW418.26 g/mol
LogP3.45
Rot. Bonds6

About tert-butyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate

tert-butyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate (PubChem CID 155413760) has the molecular formula C17H21BrFNO5 and a molecular weight of 418.26 g/mol. Its IUPAC name is tert-butyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate
PubChem CID155413760
Molecular FormulaC17H21BrFNO5
Molecular Weight418.26 g/mol
Exact Mass417.06
IUPAC Nametert-butyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate
SMILESCCOC1CON=C1c1cc(Br)c(F)cc1OCC(=O)OC(C)(C)C
InChIInChI=1S/C17H21BrFNO5/c1-5-22-14-8-24-20-16(14)10-6-11(18)12(19)7-13(10)23-9-15(21)25-17(2,3)4/h6-7,14H,5,8-9H2,1-4H3
InChIKeyGBBODTZVTJYBHP-UHFFFAOYSA-N
XLogP3.45
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.26
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate (CID 155413760) is tert-butyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate is CCOC1CON=C1c1cc(Br)c(F)cc1OCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate?
The InChIKey is GBBODTZVTJYBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrFNO5/c1-5-22-14-8-24-20-16(14)10-6-11(18)12(19)7-13(10)23-9-15(21)25-17(2,3)4/h6-7,14H,5,8-9H2,1-4H3.
What are the key properties of tert-butyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate?
tert-butyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate has a molecular weight of 418.26 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate is sourced from PubChem (CID 155413760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).