[4-(4-cyanophenyl)phenyl] 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate

C26H21N3O4 — CID 55577146

IUPAC[4-(4-cyanophenyl)phenyl] 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCCOc1ccc(-c2noc(CCC(=O)Oc3ccc(-c4ccc(C#N)cc4)cc3)n2)cc1
InChIInChI=1S/C26H21N3O4/c1-2-31-22-11-9-21(10-12-22)26-28-24(33-29-26)15-16-25(30)32-23-13-7-20(8-14-23)19-5-3-18(17-27)4-6-19/h3-14H,2,15-16H2,1H3
InChIKeySPZCVYPFAGCYOF-UHFFFAOYSA-N
MW439.47 g/mol
LogP5.21
Rot. Bonds8

About [4-(4-cyanophenyl)phenyl] 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate

[4-(4-cyanophenyl)phenyl] 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 55577146) has the molecular formula C26H21N3O4 and a molecular weight of 439.47 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID55577146
Molecular FormulaC26H21N3O4
Molecular Weight439.47 g/mol
Exact Mass439.15
IUPAC Name[4-(4-cyanophenyl)phenyl] 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCCOc1ccc(-c2noc(CCC(=O)Oc3ccc(-c4ccc(C#N)cc4)cc3)n2)cc1
InChIInChI=1S/C26H21N3O4/c1-2-31-22-11-9-21(10-12-22)26-28-24(33-29-26)15-16-25(30)32-23-13-7-20(8-14-23)19-5-3-18(17-27)4-6-19/h3-14H,2,15-16H2,1H3
InChIKeySPZCVYPFAGCYOF-UHFFFAOYSA-N
XLogP5.21
TPSA98.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.47
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-chlorophenyl) 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 24592474
(4-fluorophenyl) 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 24592484
[4-(4-cyanophenyl)phenyl] 2-(4-ethoxyphenoxy)acetate
CID 4222030
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-prop-2-enylpropanamide
CID 46586148
[4-[2-(4-cyanophenyl)pyrimidin-5-yl]phenyl] butanoate
CID 21393231
[4-(1,3,4-oxadiazol-2-yl)phenyl] 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 16595101
(4-cyanophenyl)methyl 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 8665874
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methylbutan-2-yl)propanamide
CID 37133491
methyl 4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyloxy]benzoate
CID 9192156
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2,2,2-trifluoroethyl)propanamide
CID 37266459
N-cycloheptyl-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 46586192
N-(4-ethoxyphenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-propylpropanamide
CID 15989742

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl] 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate (CID 55577146) is [4-(4-cyanophenyl)phenyl] 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate is CCOc1ccc(-c2noc(CCC(=O)Oc3ccc(-c4ccc(C#N)cc4)cc3)n2)cc1.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is SPZCVYPFAGCYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O4/c1-2-31-22-11-9-21(10-12-22)26-28-24(33-29-26)15-16-25(30)32-23-13-7-20(8-14-23)19-5-3-18(17-27)4-6-19/h3-14H,2,15-16H2,1H3.
What are the key properties of [4-(4-cyanophenyl)phenyl] 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate?
[4-(4-cyanophenyl)phenyl] 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 439.47 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)phenyl] 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 55577146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).