4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzoic acid

C20H20N2O4 — CID 30029077

IUPAC4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzoic acid
SMILESCC(C)(C)c1ccc(-c2noc(COc3ccc(C(=O)O)cc3)n2)cc1
InChIInChI=1S/C20H20N2O4/c1-20(2,3)15-8-4-13(5-9-15)18-21-17(26-22-18)12-25-16-10-6-14(7-11-16)19(23)24/h4-11H,12H2,1-3H3,(H,23,24)
InChIKeyVQIKQSGFNWDKPF-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.31
Rot. Bonds5

About 4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzoic acid

4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzoic acid (PubChem CID 30029077) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzoic acid
PubChem CID30029077
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzoic acid
SMILESCC(C)(C)c1ccc(-c2noc(COc3ccc(C(=O)O)cc3)n2)cc1
InChIInChI=1S/C20H20N2O4/c1-20(2,3)15-8-4-13(5-9-15)18-21-17(26-22-18)12-25-16-10-6-14(7-11-16)19(23)24/h4-11H,12H2,1-3H3,(H,23,24)
InChIKeyVQIKQSGFNWDKPF-UHFFFAOYSA-N
XLogP4.31
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]phenoxy]propanoic acid
CID 10112970
4-methoxy-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzoic acid
CID 67718067
5-[(4-tert-butylphenoxy)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 1085872
(4-fluorophenyl)-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]methanone
CID 18192008
4-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 54595268
ethyl 2-[4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoate
CID 10297772
3-[4-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]propanoic acid
CID 75511310
4-[5-(2-methoxy-2-methylpropyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 103022311
5-[(4-fluorophenoxy)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 2227874
4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methoxy]benzoic acid
CID 43473114
2-[(4-tert-butylphenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid
CID 24966893
2-(4-tert-butylphenoxy)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide
CID 8874813

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzoic acid?
The IUPAC name of 4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzoic acid (CID 30029077) is 4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzoic acid is CC(C)(C)c1ccc(-c2noc(COc3ccc(C(=O)O)cc3)n2)cc1.
What is the InChIKey of 4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzoic acid?
The InChIKey is VQIKQSGFNWDKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-20(2,3)15-8-4-13(5-9-15)18-21-17(26-22-18)12-25-16-10-6-14(7-11-16)19(23)24/h4-11H,12H2,1-3H3,(H,23,24).
What are the key properties of 4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzoic acid?
4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzoic acid has a molecular weight of 352.39 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzoic acid is sourced from PubChem (CID 30029077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).