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

C23H26N2O3 — CID 155563472

IUPAC4-[5-(3,5-ditert-butylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCC(C)(C)c1cc(-c2nc(-c3ccc(C(=O)O)cc3)no2)cc(C(C)(C)C)c1
InChIInChI=1S/C23H26N2O3/c1-22(2,3)17-11-16(12-18(13-17)23(4,5)6)20-24-19(25-28-20)14-7-9-15(10-8-14)21(26)27/h7-13H,1-6H3,(H,26,27)
InChIKeyJWKZWINZDQTXSF-UHFFFAOYSA-N
MW378.47 g/mol
LogP5.70
Rot. Bonds3

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

4-[5-(3,5-ditert-butylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 155563472) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 4-[5-(3,5-ditert-butylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(3,5-ditert-butylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
PubChem CID155563472
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name4-[5-(3,5-ditert-butylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCC(C)(C)c1cc(-c2nc(-c3ccc(C(=O)O)cc3)no2)cc(C(C)(C)C)c1
InChIInChI=1S/C23H26N2O3/c1-22(2,3)17-11-16(12-18(13-17)23(4,5)6)20-24-19(25-28-20)14-7-9-15(10-8-14)21(26)27/h7-13H,1-6H3,(H,26,27)
InChIKeyJWKZWINZDQTXSF-UHFFFAOYSA-N
XLogP5.70
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.47
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-ditert-butylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-(3,5-ditert-butylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid (CID 155563472) is 4-[5-(3,5-ditert-butylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-(3,5-ditert-butylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-(3,5-ditert-butylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid is CC(C)(C)c1cc(-c2nc(-c3ccc(C(=O)O)cc3)no2)cc(C(C)(C)C)c1.
What is the InChIKey of 4-[5-(3,5-ditert-butylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The InChIKey is JWKZWINZDQTXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-22(2,3)17-11-16(12-18(13-17)23(4,5)6)20-24-19(25-28-20)14-7-9-15(10-8-14)21(26)27/h7-13H,1-6H3,(H,26,27).
What are the key properties of 4-[5-(3,5-ditert-butylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid?
4-[5-(3,5-ditert-butylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 378.47 g/mol, XLogP of 5.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-ditert-butylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 155563472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).