2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]phenoxy]propanoic acid

C20H17F3N2O5 — CID 10112970

IUPAC2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]phenoxy]propanoic acid
SMILESCC(C)(Oc1ccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1)C(=O)O
InChIInChI=1S/C20H17F3N2O5/c1-19(2,18(26)27)29-15-9-7-14(8-10-15)28-11-16-24-17(25-30-16)12-3-5-13(6-4-12)20(21,22)23/h3-10H,11H2,1-2H3,(H,26,27)
InChIKeyAUFJIEAQZKHGMW-UHFFFAOYSA-N
MW422.36 g/mol
LogP4.58
Rot. Bonds7

About 2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]phenoxy]propanoic acid

2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]phenoxy]propanoic acid (PubChem CID 10112970) has the molecular formula C20H17F3N2O5 and a molecular weight of 422.36 g/mol. Its IUPAC name is 2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]phenoxy]propanoic acid
PubChem CID10112970
Molecular FormulaC20H17F3N2O5
Molecular Weight422.36 g/mol
Exact Mass422.11
IUPAC Name2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]phenoxy]propanoic acid
SMILESCC(C)(Oc1ccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1)C(=O)O
InChIInChI=1S/C20H17F3N2O5/c1-19(2,18(26)27)29-15-9-7-14(8-10-15)28-11-16-24-17(25-30-16)12-3-5-13(6-4-12)20(21,22)23/h3-10H,11H2,1-2H3,(H,26,27)
InChIKeyAUFJIEAQZKHGMW-UHFFFAOYSA-N
XLogP4.58
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]phenoxy]propanoic acid with MolForge

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Related Compounds

4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzoic acid
CID 30029077
5-[[4-(tetrazol-1-yl)phenoxy]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 55529889
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 32738664
1-[3-methoxy-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]phenyl]ethanone
CID 30386873
2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 70356908
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 55569678
(4-fluorophenyl)-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]methanone
CID 18192008
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-carbamoylbenzoate
CID 32864538
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methylphenyl)acetate
CID 46517032
2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-6-yl]oxy]phenoxy]propanoic acid
CID 68619060
ethyl 2-[4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoate
CID 10297772
5-[(4-fluorophenoxy)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 2227874

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]phenoxy]propanoic acid (CID 10112970) is 2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]phenoxy]propanoic acid is CC(C)(Oc1ccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1)C(=O)O.
What is the InChIKey of 2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]phenoxy]propanoic acid?
The InChIKey is AUFJIEAQZKHGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O5/c1-19(2,18(26)27)29-15-9-7-14(8-10-15)28-11-16-24-17(25-30-16)12-3-5-13(6-4-12)20(21,22)23/h3-10H,11H2,1-2H3,(H,26,27).
What are the key properties of 2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]phenoxy]propanoic acid?
2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]phenoxy]propanoic acid has a molecular weight of 422.36 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]phenoxy]propanoic acid is sourced from PubChem (CID 10112970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).