3-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-2-propan-2-yloxypropanoic acid

C21H21FN2O5 — CID 11704026

IUPAC3-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-2-propan-2-yloxypropanoic acid
SMILESCC(C)OC(Cc1ccc(OCc2noc(-c3ccc(F)cc3)n2)cc1)C(=O)O
InChIInChI=1S/C21H21FN2O5/c1-13(2)28-18(21(25)26)11-14-3-9-17(10-4-14)27-12-19-23-20(29-24-19)15-5-7-16(22)8-6-15/h3-10,13,18H,11-12H2,1-2H3,(H,25,26)
InChIKeyJARCLKXJFZURIW-UHFFFAOYSA-N
MW400.41 g/mol
LogP3.88
Rot. Bonds9

About 3-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-2-propan-2-yloxypropanoic acid

3-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-2-propan-2-yloxypropanoic acid (PubChem CID 11704026) has the molecular formula C21H21FN2O5 and a molecular weight of 400.41 g/mol. Its IUPAC name is 3-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-2-propan-2-yloxypropanoic acid.

Molecular Properties

Compound Name3-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-2-propan-2-yloxypropanoic acid
PubChem CID11704026
Molecular FormulaC21H21FN2O5
Molecular Weight400.41 g/mol
Exact Mass400.14
IUPAC Name3-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-2-propan-2-yloxypropanoic acid
SMILESCC(C)OC(Cc1ccc(OCc2noc(-c3ccc(F)cc3)n2)cc1)C(=O)O
InChIInChI=1S/C21H21FN2O5/c1-13(2)28-18(21(25)26)11-14-3-9-17(10-4-14)27-12-19-23-20(29-24-19)15-5-7-16(22)8-6-15/h3-10,13,18H,11-12H2,1-2H3,(H,25,26)
InChIKeyJARCLKXJFZURIW-UHFFFAOYSA-N
XLogP3.88
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-2-propan-2-yloxypropanoic acid with MolForge

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Related Compounds

[2-[3-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-5-yl]phenyl] acetate
CID 8034425
Firuglipel
CID 56959560
1-(4-((5-(4-Isobutylphenyl)-1,2,4-oxadiazol-3-yl)methoxy)benzyl)azetidine-3-carboxylic acid
CID 44412755
3-(4-((5-(3,5-Difluorophenyl)-1,2,4-oxadiazol-3-yl)methoxy)phenyl)-2-isopropoxypropanoic acid
CID 44316568
4-[4-[[3-(2,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 91663384
3-(4-Methoxybenzyl)-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 817371
5-(2-Fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 925735
3-(4-((5-(3,5-Bis(trifluoromethyl)phenyl)-1,2,4-oxadiazol-3-yl)methoxy)phenyl)-2-isopropoxypropanoic acid
CID 10098103
2-Isopropoxy-3-(4-((5-(4-isopropylphenyl)-1,2,4-oxadiazol-3-yl)methoxy)phenyl)propanoic acid
CID 10387634
3-(4-((5-(4-Tert-butylphenyl)-1,2,4-oxadiazol-3-yl)methoxy)phenyl)-2-isopropoxypropanoic acid
CID 10410878
3-(4-(5-(3-Fluoro-4-isopropoxyphenyl)-1,2,4-oxadiazol-3-yl)-3-methylphenyl)propanoic acid
CID 11501873
5-[3-Chloro-4-(2-methylene-1-oxopropyl)phenoxymethyl]-3-phenyl-1,2,4-oxadiazole
CID 25019871

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-2-propan-2-yloxypropanoic acid?
The IUPAC name of 3-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-2-propan-2-yloxypropanoic acid (CID 11704026) is 3-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-2-propan-2-yloxypropanoic acid.
What is the SMILES notation for 3-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-2-propan-2-yloxypropanoic acid?
The canonical SMILES for 3-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-2-propan-2-yloxypropanoic acid is CC(C)OC(Cc1ccc(OCc2noc(-c3ccc(F)cc3)n2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-2-propan-2-yloxypropanoic acid?
The InChIKey is JARCLKXJFZURIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O5/c1-13(2)28-18(21(25)26)11-14-3-9-17(10-4-14)27-12-19-23-20(29-24-19)15-5-7-16(22)8-6-15/h3-10,13,18H,11-12H2,1-2H3,(H,25,26).
What are the key properties of 3-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-2-propan-2-yloxypropanoic acid?
3-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-2-propan-2-yloxypropanoic acid has a molecular weight of 400.41 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-2-propan-2-yloxypropanoic acid is sourced from PubChem (CID 11704026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).