tert-butyl 3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propanoate

C17H16ClFN4O6 — CID 139507047

IUPACtert-butyl 3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propanoate
SMILESCC(C)(C)OC(=O)CCOc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H16ClFN4O6/c1-17(2,3)27-12(24)6-7-26-15-13(20-29-22-15)14-21-28-16(25)23(14)9-4-5-11(19)10(18)8-9/h4-5,8H,6-7H2,1-3H3
InChIKeyQBWFIOCQRHKZLZ-UHFFFAOYSA-N
MW426.79 g/mol
LogP2.78
Rot. Bonds6

About tert-butyl 3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propanoate

tert-butyl 3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propanoate (PubChem CID 139507047) has the molecular formula C17H16ClFN4O6 and a molecular weight of 426.79 g/mol. Its IUPAC name is tert-butyl 3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propanoate
PubChem CID139507047
Molecular FormulaC17H16ClFN4O6
Molecular Weight426.79 g/mol
Exact Mass426.07
IUPAC Nametert-butyl 3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propanoate
SMILESCC(C)(C)OC(=O)CCOc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H16ClFN4O6/c1-17(2,3)27-12(24)6-7-26-15-13(20-29-22-15)14-21-28-16(25)23(14)9-4-5-11(19)10(18)8-9/h4-5,8H,6-7H2,1-3H3
InChIKeyQBWFIOCQRHKZLZ-UHFFFAOYSA-N
XLogP2.78
TPSA122.48 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.79
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]butanamide
CID 139461582
3-[3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propyl]-4-methylcyclobut-3-ene-1,2-dione
CID 159144317
4-(3-chloro-4-fluorophenyl)-3-[4-(2-hydroxyethyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
CID 58941786
3-[4-(2-aminoethoxy)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;methanamine
CID 142341882
(3S)-3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]butane-1-sulfonamide
CID 160532486
4-(3-chloro-4-fluorophenyl)-3-[4-[2-(iodoamino)ethyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
CID 143496412
3-[4-(3-aminopropylamino)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;2,2,2-trifluoroacetic acid
CID 66605856
tert-butyl 2-[[4-[4-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]acetate
CID 142441945
4-(3-chloro-4-fluorophenyl)-5-oxo-3-[4-[2-(sulfinatoamino)ethylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole
CID 66606395
3-[4-(2-aminoethoxy)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;4-(3-chloro-4-fluorophenyl)-3-[4-[4-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-4-oxobutoxy]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one;(3S,4R)-N-[2-[[4-[C-[(4-chloro-3-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]-3,4-dihydroxypyrrolidine-1-carboxamide
CID 160963055
tert-butyl N-[2-[[4-[4-(3-cyano-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]carbamate
CID 129260813
4-(3-chloro-4-fluorophenyl)-3-(4-nitro-1,2,5-thiadiazol-3-yl)-1,2,4-oxadiazol-5-one
CID 139461492

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propanoate?
The IUPAC name of tert-butyl 3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propanoate (CID 139507047) is tert-butyl 3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propanoate.
What is the SMILES notation for tert-butyl 3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propanoate?
The canonical SMILES for tert-butyl 3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propanoate is CC(C)(C)OC(=O)CCOc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of tert-butyl 3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propanoate?
The InChIKey is QBWFIOCQRHKZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN4O6/c1-17(2,3)27-12(24)6-7-26-15-13(20-29-22-15)14-21-28-16(25)23(14)9-4-5-11(19)10(18)8-9/h4-5,8H,6-7H2,1-3H3.
What are the key properties of tert-butyl 3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propanoate?
tert-butyl 3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propanoate has a molecular weight of 426.79 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propanoate is sourced from PubChem (CID 139507047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).