ethyl 2-[4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoate

C26H32N2O5 — CID 10297772

IUPACethyl 2-[4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(OCc2nc(-c3ccc(C(C)(C)C)cc3)no2)cc1C
InChIInChI=1S/C26H32N2O5/c1-8-30-24(29)26(6,7)32-21-14-13-20(15-17(21)2)31-16-22-27-23(28-33-22)18-9-11-19(12-10-18)25(3,4)5/h9-15H,8,16H2,1-7H3
InChIKeyIEUVXHDBMZEGLC-UHFFFAOYSA-N
MW452.55 g/mol
LogP5.64
Rot. Bonds8

About ethyl 2-[4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoate

ethyl 2-[4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoate (PubChem CID 10297772) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is ethyl 2-[4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoate
PubChem CID10297772
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Nameethyl 2-[4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(OCc2nc(-c3ccc(C(C)(C)C)cc3)no2)cc1C
InChIInChI=1S/C26H32N2O5/c1-8-30-24(29)26(6,7)32-21-14-13-20(15-17(21)2)31-16-22-27-23(28-33-22)18-9-11-19(12-10-18)25(3,4)5/h9-15H,8,16H2,1-7H3
InChIKeyIEUVXHDBMZEGLC-UHFFFAOYSA-N
XLogP5.64
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoate with MolForge

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Related Compounds

ethyl 2-[4-[[4-(2-hydroxyethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoate
CID 67072512
4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzoic acid
CID 30029077
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
N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethoxybenzamide
CID 6492243
ethyl 2-methyl-2-[2-methyl-4-[2-oxo-2-(4-phenylanilino)ethoxy]phenoxy]propanoate
CID 69346987
5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]-2-fluorobenzamide
CID 59402941
5-[(4-bromo-3-methylphenoxy)methyl]-3-phenyl-1,2,4-oxadiazole
CID 583217
5-[(4-tert-butylphenoxy)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 1085872
5-[(4-ethylphenoxy)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 806936
ethyl 2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474663
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-ethoxy-3-methoxybenzoate
CID 16516071

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoate (CID 10297772) is ethyl 2-[4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1ccc(OCc2nc(-c3ccc(C(C)(C)C)cc3)no2)cc1C.
What is the InChIKey of ethyl 2-[4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoate?
The InChIKey is IEUVXHDBMZEGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-8-30-24(29)26(6,7)32-21-14-13-20(15-17(21)2)31-16-22-27-23(28-33-22)18-9-11-19(12-10-18)25(3,4)5/h9-15H,8,16H2,1-7H3.
What are the key properties of ethyl 2-[4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoate?
ethyl 2-[4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoate has a molecular weight of 452.55 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoate is sourced from PubChem (CID 10297772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).