2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-(1-methylpyridin-1-ium-4-yl)-1,3,4-oxadiazole

C17H16N3O2+ — CID 101351674

IUPAC2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-(1-methylpyridin-1-ium-4-yl)-1,3,4-oxadiazole
SMILESCOc1ccc(/C=C/c2nnc(-c3cc[n+](C)cc3)o2)cc1
InChIInChI=1S/C17H16N3O2/c1-20-11-9-14(10-12-20)17-19-18-16(22-17)8-5-13-3-6-15(21-2)7-4-13/h3-12H,1-2H3/q+1/b8-5+
InChIKeyKEZOZIYZHWTINE-VMPITWQZSA-N
MW294.33 g/mol
LogP2.74
Rot. Bonds4

About 2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-(1-methylpyridin-1-ium-4-yl)-1,3,4-oxadiazole

2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-(1-methylpyridin-1-ium-4-yl)-1,3,4-oxadiazole (PubChem CID 101351674) has the molecular formula C17H16N3O2+ and a molecular weight of 294.33 g/mol. Its IUPAC name is 2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-(1-methylpyridin-1-ium-4-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-(1-methylpyridin-1-ium-4-yl)-1,3,4-oxadiazole
PubChem CID101351674
Molecular FormulaC17H16N3O2+
Molecular Weight294.33 g/mol
Exact Mass294.12
IUPAC Name2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-(1-methylpyridin-1-ium-4-yl)-1,3,4-oxadiazole
SMILESCOc1ccc(/C=C/c2nnc(-c3cc[n+](C)cc3)o2)cc1
InChIInChI=1S/C17H16N3O2/c1-20-11-9-14(10-12-20)17-19-18-16(22-17)8-5-13-3-6-15(21-2)7-4-13/h3-12H,1-2H3/q+1/b8-5+
InChIKeyKEZOZIYZHWTINE-VMPITWQZSA-N
XLogP2.74
TPSA52.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-(1-methylpyridin-1-ium-4-yl)-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(4-methoxyphenyl)ethenyl]-1-methylpyridin-1-ium;hydroiodide
CID 126960038
2-(4-methylphenyl)-5-(2-phenylethenyl)-1,3,4-oxadiazole
CID 3170416
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
1-methoxy-4-[2-[4-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]phenyl]ethenyl]benzene
CID 54482883
2-[3,5-bis[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 638609
2-[2-[4-(5,6-dimethoxybenzotriazol-2-yl)phenyl]ethenyl]-5-phenyl-1,3,4-oxadiazole
CID 170847921
2-(4-tert-butylphenyl)-5-(2-phenylethenyl)-1,3,4-oxadiazole
CID 74660783
4-(6-methoxy-1-benzofuran-2-yl)-1-methylpyridin-1-ium
CID 23312199
5-[2-(4-methoxyphenyl)ethenyl]-3H-1,3,4-oxadiazole-2-thione
CID 141479180
4-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-1-methylpyridin-1-ium iodide
CID 171668959
[(Z)-2-(4-methoxyphenyl)ethenoxy]-trimethylsilane
CID 11241544
(E)-3-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 80503596

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-(1-methylpyridin-1-ium-4-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-(1-methylpyridin-1-ium-4-yl)-1,3,4-oxadiazole (CID 101351674) is 2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-(1-methylpyridin-1-ium-4-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-(1-methylpyridin-1-ium-4-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-(1-methylpyridin-1-ium-4-yl)-1,3,4-oxadiazole is COc1ccc(/C=C/c2nnc(-c3cc[n+](C)cc3)o2)cc1.
What is the InChIKey of 2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-(1-methylpyridin-1-ium-4-yl)-1,3,4-oxadiazole?
The InChIKey is KEZOZIYZHWTINE-VMPITWQZSA-N. The full InChI is InChI=1S/C17H16N3O2/c1-20-11-9-14(10-12-20)17-19-18-16(22-17)8-5-13-3-6-15(21-2)7-4-13/h3-12H,1-2H3/q+1/b8-5+.
What are the key properties of 2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-(1-methylpyridin-1-ium-4-yl)-1,3,4-oxadiazole?
2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-(1-methylpyridin-1-ium-4-yl)-1,3,4-oxadiazole has a molecular weight of 294.33 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-(1-methylpyridin-1-ium-4-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 101351674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).