4-[3-[3-[(2-methylphenyl)methoxy]phenyl]-1,2,4-oxadiazol-5-yl]benzonitrile

C23H17N3O2 — CID 46044016

IUPAC4-[3-[3-[(2-methylphenyl)methoxy]phenyl]-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESCc1ccccc1COc1cccc(-c2noc(-c3ccc(C#N)cc3)n2)c1
InChIInChI=1S/C23H17N3O2/c1-16-5-2-3-6-20(16)15-27-21-8-4-7-19(13-21)22-25-23(28-26-22)18-11-9-17(14-24)10-12-18/h2-13H,15H2,1H3
InChIKeyCVTJWQSLSYMCKD-UHFFFAOYSA-N
MW367.41 g/mol
LogP5.16
Rot. Bonds5

About 4-[3-[3-[(2-methylphenyl)methoxy]phenyl]-1,2,4-oxadiazol-5-yl]benzonitrile

4-[3-[3-[(2-methylphenyl)methoxy]phenyl]-1,2,4-oxadiazol-5-yl]benzonitrile (PubChem CID 46044016) has the molecular formula C23H17N3O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is 4-[3-[3-[(2-methylphenyl)methoxy]phenyl]-1,2,4-oxadiazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[3-[(2-methylphenyl)methoxy]phenyl]-1,2,4-oxadiazol-5-yl]benzonitrile
PubChem CID46044016
Molecular FormulaC23H17N3O2
Molecular Weight367.41 g/mol
Exact Mass367.13
IUPAC Name4-[3-[3-[(2-methylphenyl)methoxy]phenyl]-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESCc1ccccc1COc1cccc(-c2noc(-c3ccc(C#N)cc3)n2)c1
InChIInChI=1S/C23H17N3O2/c1-16-5-2-3-6-20(16)15-27-21-8-4-7-19(13-21)22-25-23(28-26-22)18-11-9-17(14-24)10-12-18/h2-13H,15H2,1H3
InChIKeyCVTJWQSLSYMCKD-UHFFFAOYSA-N
XLogP5.16
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.41
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-methylphenyl)-3-[4-[(2-methylphenyl)methoxy]phenyl]-1,2,4-oxadiazole
CID 46044094
5-(4-methylphenyl)-3-(3-phenylmethoxyphenyl)-1,2,4-oxadiazole
CID 42851376
3-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzonitrile
CID 51331111
5-(4-methylphenyl)-3-(3-prop-2-enoxyphenyl)-1,2,4-oxadiazole
CID 46043984
4-[(3-cyanophenoxy)methyl]-3-methylbenzonitrile
CID 114481500
5-(4-chlorophenyl)-3-[3-[(2,5-difluorophenyl)methoxy]phenyl]-1,2,4-oxadiazole
CID 46044035
3-[3-[(2-methoxyphenyl)methoxy]phenyl]-5-(3-nitrophenyl)-1,2,4-oxadiazole
CID 83285487
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-cyanobenzoate
CID 8018261
3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)benzonitrile
CID 103827436
4-[3-(6-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 104677046
3-(4-methylphenyl)-5-(3-propoxyphenyl)-1,2,4-oxadiazole
CID 46300212
2-[[3-(1,3,4-oxadiazol-2-yl)phenoxy]methyl]benzonitrile
CID 36994323

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[(2-methylphenyl)methoxy]phenyl]-1,2,4-oxadiazol-5-yl]benzonitrile?
The IUPAC name of 4-[3-[3-[(2-methylphenyl)methoxy]phenyl]-1,2,4-oxadiazol-5-yl]benzonitrile (CID 46044016) is 4-[3-[3-[(2-methylphenyl)methoxy]phenyl]-1,2,4-oxadiazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[3-[3-[(2-methylphenyl)methoxy]phenyl]-1,2,4-oxadiazol-5-yl]benzonitrile?
The canonical SMILES for 4-[3-[3-[(2-methylphenyl)methoxy]phenyl]-1,2,4-oxadiazol-5-yl]benzonitrile is Cc1ccccc1COc1cccc(-c2noc(-c3ccc(C#N)cc3)n2)c1.
What is the InChIKey of 4-[3-[3-[(2-methylphenyl)methoxy]phenyl]-1,2,4-oxadiazol-5-yl]benzonitrile?
The InChIKey is CVTJWQSLSYMCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O2/c1-16-5-2-3-6-20(16)15-27-21-8-4-7-19(13-21)22-25-23(28-26-22)18-11-9-17(14-24)10-12-18/h2-13H,15H2,1H3.
What are the key properties of 4-[3-[3-[(2-methylphenyl)methoxy]phenyl]-1,2,4-oxadiazol-5-yl]benzonitrile?
4-[3-[3-[(2-methylphenyl)methoxy]phenyl]-1,2,4-oxadiazol-5-yl]benzonitrile has a molecular weight of 367.41 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[(2-methylphenyl)methoxy]phenyl]-1,2,4-oxadiazol-5-yl]benzonitrile is sourced from PubChem (CID 46044016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).