3-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile

C18H14ClN3O2 — CID 59556739

IUPAC3-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESCC(C)Oc1ccc(-c2noc(-c3cccc(C#N)c3)n2)cc1Cl
InChIInChI=1S/C18H14ClN3O2/c1-11(2)23-16-7-6-13(9-15(16)19)17-21-18(24-22-17)14-5-3-4-12(8-14)10-20/h3-9,11H,1-2H3
InChIKeyBYLQYHJAGOVETR-UHFFFAOYSA-N
MW339.78 g/mol
LogP4.72
Rot. Bonds4

About 3-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile

3-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile (PubChem CID 59556739) has the molecular formula C18H14ClN3O2 and a molecular weight of 339.78 g/mol. Its IUPAC name is 3-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile
PubChem CID59556739
Molecular FormulaC18H14ClN3O2
Molecular Weight339.78 g/mol
Exact Mass339.08
IUPAC Name3-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESCC(C)Oc1ccc(-c2noc(-c3cccc(C#N)c3)n2)cc1Cl
InChIInChI=1S/C18H14ClN3O2/c1-11(2)23-16-7-6-13(9-15(16)19)17-21-18(24-22-17)14-5-3-4-12(8-14)10-20/h3-9,11H,1-2H3
InChIKeyBYLQYHJAGOVETR-UHFFFAOYSA-N
XLogP4.72
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106524717
4-[3-(3-hydroxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 71094219
3-(3-bromo-2-methylphenyl)-5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
CID 67290027
2-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]propane-1,3-diol
CID 59556640
5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-propan-2-yloxybenzonitrile
CID 148962938
5-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]isoindole-2-carboxylic acid
CID 67230085
5-(3-chloro-4-propan-2-yloxyphenyl)-3-(1H-indol-4-yl)-1,2,4-oxadiazole
CID 141211740
3-(3-chloro-4-propan-2-yloxyphenyl)-5-(2H-pyrrol-5-yl)-1,2,4-oxadiazole
CID 71094123
5-[4-(azetidin-1-ylmethyl)phenyl]-3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
CID 141206756
2-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]butan-1-ol
CID 143701843
3-(4-chlorophenyl)-5-(3-propan-2-yloxyphenyl)-1,2,4-oxadiazole
CID 8779237
3-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106523489

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The IUPAC name of 3-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile (CID 59556739) is 3-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile.
What is the SMILES notation for 3-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The canonical SMILES for 3-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile is CC(C)Oc1ccc(-c2noc(-c3cccc(C#N)c3)n2)cc1Cl.
What is the InChIKey of 3-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The InChIKey is BYLQYHJAGOVETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O2/c1-11(2)23-16-7-6-13(9-15(16)19)17-21-18(24-22-17)14-5-3-4-12(8-14)10-20/h3-9,11H,1-2H3.
What are the key properties of 3-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile?
3-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile has a molecular weight of 339.78 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile is sourced from PubChem (CID 59556739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).