4-[3-[3-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-4-hydroxyphenyl]-1,2,4-oxadiazol-5-yl]benzoic acid

C26H28N2O4 — CID 137250435

IUPAC4-[3-[3-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-4-hydroxyphenyl]-1,2,4-oxadiazol-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(-c3ccc(O)c(CCC4CC5CCCC(C5)C4)c3)no2)cc1
InChIInChI=1S/C26H28N2O4/c29-23-11-10-22(15-21(23)5-4-18-13-16-2-1-3-17(12-16)14-18)24-27-25(32-28-24)19-6-8-20(9-7-19)26(30)31/h6-11,15-18,29H,1-5,12-14H2,(H,30,31)
InChIKeyXHROZDHPCCODAQ-UHFFFAOYSA-N
MW432.52 g/mol
LogP5.96
Rot. Bonds6

About 4-[3-[3-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-4-hydroxyphenyl]-1,2,4-oxadiazol-5-yl]benzoic acid

4-[3-[3-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-4-hydroxyphenyl]-1,2,4-oxadiazol-5-yl]benzoic acid (PubChem CID 137250435) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is 4-[3-[3-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-4-hydroxyphenyl]-1,2,4-oxadiazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[3-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-4-hydroxyphenyl]-1,2,4-oxadiazol-5-yl]benzoic acid
PubChem CID137250435
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name4-[3-[3-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-4-hydroxyphenyl]-1,2,4-oxadiazol-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(-c3ccc(O)c(CCC4CC5CCCC(C5)C4)c3)no2)cc1
InChIInChI=1S/C26H28N2O4/c29-23-11-10-22(15-21(23)5-4-18-13-16-2-1-3-17(12-16)14-18)24-27-25(32-28-24)19-6-8-20(9-7-19)26(30)31/h6-11,15-18,29H,1-5,12-14H2,(H,30,31)
InChIKeyXHROZDHPCCODAQ-UHFFFAOYSA-N
XLogP5.96
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-4-hydroxyphenyl]-1,2,4-oxadiazol-5-yl]benzoic acid?
The IUPAC name of 4-[3-[3-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-4-hydroxyphenyl]-1,2,4-oxadiazol-5-yl]benzoic acid (CID 137250435) is 4-[3-[3-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-4-hydroxyphenyl]-1,2,4-oxadiazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[3-[3-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-4-hydroxyphenyl]-1,2,4-oxadiazol-5-yl]benzoic acid?
The canonical SMILES for 4-[3-[3-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-4-hydroxyphenyl]-1,2,4-oxadiazol-5-yl]benzoic acid is O=C(O)c1ccc(-c2nc(-c3ccc(O)c(CCC4CC5CCCC(C5)C4)c3)no2)cc1.
What is the InChIKey of 4-[3-[3-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-4-hydroxyphenyl]-1,2,4-oxadiazol-5-yl]benzoic acid?
The InChIKey is XHROZDHPCCODAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4/c29-23-11-10-22(15-21(23)5-4-18-13-16-2-1-3-17(12-16)14-18)24-27-25(32-28-24)19-6-8-20(9-7-19)26(30)31/h6-11,15-18,29H,1-5,12-14H2,(H,30,31).
What are the key properties of 4-[3-[3-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-4-hydroxyphenyl]-1,2,4-oxadiazol-5-yl]benzoic acid?
4-[3-[3-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-4-hydroxyphenyl]-1,2,4-oxadiazol-5-yl]benzoic acid has a molecular weight of 432.52 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-4-hydroxyphenyl]-1,2,4-oxadiazol-5-yl]benzoic acid is sourced from PubChem (CID 137250435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).