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

C22H24N2O5 — CID 23010359

IUPAC2-[4-[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(-c2noc(-c3ccc(C(C)(C)C)cc3)n2)ccc1OCC(=O)O
InChIInChI=1S/C22H24N2O5/c1-5-27-18-12-15(8-11-17(18)28-13-19(25)26)20-23-21(29-24-20)14-6-9-16(10-7-14)22(2,3)4/h6-12H,5,13H2,1-4H3,(H,25,26)
InChIKeyDANVULKKTWCHBZ-UHFFFAOYSA-N
MW396.44 g/mol
LogP4.56
Rot. Bonds7

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

2-[4-[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyphenoxy]acetic acid (PubChem CID 23010359) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is 2-[4-[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyphenoxy]acetic acid
PubChem CID23010359
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name2-[4-[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(-c2noc(-c3ccc(C(C)(C)C)cc3)n2)ccc1OCC(=O)O
InChIInChI=1S/C22H24N2O5/c1-5-27-18-12-15(8-11-17(18)28-13-19(25)26)20-23-21(29-24-20)14-6-9-16(10-7-14)22(2,3)4/h6-12H,5,13H2,1-4H3,(H,25,26)
InChIKeyDANVULKKTWCHBZ-UHFFFAOYSA-N
XLogP4.56
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyphenoxy]acetic acid (CID 23010359) is 2-[4-[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyphenoxy]acetic acid is CCOc1cc(-c2noc(-c3ccc(C(C)(C)C)cc3)n2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyphenoxy]acetic acid?
The InChIKey is DANVULKKTWCHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-5-27-18-12-15(8-11-17(18)28-13-19(25)26)20-23-21(29-24-20)14-6-9-16(10-7-14)22(2,3)4/h6-12H,5,13H2,1-4H3,(H,25,26).
What are the key properties of 2-[4-[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyphenoxy]acetic acid?
2-[4-[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyphenoxy]acetic acid has a molecular weight of 396.44 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyphenoxy]acetic acid is sourced from PubChem (CID 23010359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).