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

C17H13N3O3 — CID 31438227

IUPAC2-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzonitrile
SMILESCOc1ccc(-c2nc(COc3ccccc3C#N)no2)cc1
InChIInChI=1S/C17H13N3O3/c1-21-14-8-6-12(7-9-14)17-19-16(20-23-17)11-22-15-5-3-2-4-13(15)10-18/h2-9H,11H2,1H3
InChIKeyXZZOAOORUAAGQZ-UHFFFAOYSA-N
MW307.31 g/mol
LogP3.20
Rot. Bonds5

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

2-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzonitrile (PubChem CID 31438227) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is 2-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name2-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzonitrile
PubChem CID31438227
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC Name2-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzonitrile
SMILESCOc1ccc(-c2nc(COc3ccccc3C#N)no2)cc1
InChIInChI=1S/C17H13N3O3/c1-21-14-8-6-12(7-9-14)17-19-16(20-23-17)11-22-15-5-3-2-4-13(15)10-18/h2-9H,11H2,1H3
InChIKeyXZZOAOORUAAGQZ-UHFFFAOYSA-N
XLogP3.20
TPSA81.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzonitrile
CID 46531300
2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzonitrile
CID 36506760
3-methoxy-4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzonitrile
CID 31434194
3-[(4-methoxyphenoxy)methyl]-5-phenyl-1,2,4-oxadiazole
CID 42692255
2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzonitrile
CID 37324478
3-[(2,4-dimethylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 78878790
3-[(3,5-dimethylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 78878775
2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]aniline
CID 61026773
methyl 3-chloro-4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzoate
CID 55578098
ethane;3-ethyl-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 143067916
3-(bromomethyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 130536091
5-(4-chlorophenyl)-3-[(4-methoxy-2-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 35499288

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzonitrile?
The IUPAC name of 2-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzonitrile (CID 31438227) is 2-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzonitrile.
What is the SMILES notation for 2-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzonitrile?
The canonical SMILES for 2-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzonitrile is COc1ccc(-c2nc(COc3ccccc3C#N)no2)cc1.
What is the InChIKey of 2-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzonitrile?
The InChIKey is XZZOAOORUAAGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3/c1-21-14-8-6-12(7-9-14)17-19-16(20-23-17)11-22-15-5-3-2-4-13(15)10-18/h2-9H,11H2,1H3.
What are the key properties of 2-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzonitrile?
2-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzonitrile has a molecular weight of 307.31 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzonitrile is sourced from PubChem (CID 31438227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).