3-(3,4-dimethoxyphenyl)-5-heptyl-1,2,4-oxadiazole

C17H24N2O3 — CID 19658114

IUPAC3-(3,4-dimethoxyphenyl)-5-heptyl-1,2,4-oxadiazole
SMILESCCCCCCCc1nc(-c2ccc(OC)c(OC)c2)no1
InChIInChI=1S/C17H24N2O3/c1-4-5-6-7-8-9-16-18-17(19-22-16)13-10-11-14(20-2)15(12-13)21-3/h10-12H,4-9H2,1-3H3
InChIKeyWJBMXNODJSVLTQ-UHFFFAOYSA-N
MW304.39 g/mol
LogP4.27
Rot. Bonds9

About 3-(3,4-dimethoxyphenyl)-5-heptyl-1,2,4-oxadiazole

3-(3,4-dimethoxyphenyl)-5-heptyl-1,2,4-oxadiazole (PubChem CID 19658114) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-5-heptyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-5-heptyl-1,2,4-oxadiazole
PubChem CID19658114
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name3-(3,4-dimethoxyphenyl)-5-heptyl-1,2,4-oxadiazole
SMILESCCCCCCCc1nc(-c2ccc(OC)c(OC)c2)no1
InChIInChI=1S/C17H24N2O3/c1-4-5-6-7-8-9-16-18-17(19-22-16)13-10-11-14(20-2)15(12-13)21-3/h10-12H,4-9H2,1-3H3
InChIKeyWJBMXNODJSVLTQ-UHFFFAOYSA-N
XLogP4.27
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-pentylpropanamide
CID 18108283
5-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107922483
3-(4-chlorophenyl)-5-pentadecyl-1,2,4-oxadiazole
CID 24848734
5-pentyl-3-phenyl-1,2,4-oxadiazole
CID 19658049
2-[3-(3-ethyl-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 96662993
3-(3,4-dimethoxyphenyl)-5-(methylsulfonylmethyl)-1,2,4-oxadiazole
CID 47206961
3-(4-butoxyphenyl)-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 2054878
3-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 104880887
4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methoxyethyl)butanamide
CID 2031380
4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-hydroxyphenyl)butanamide
CID 46263763
4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)butanamide
CID 46263765
(3aS,7aS)-2-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 8835555

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-5-heptyl-1,2,4-oxadiazole?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-5-heptyl-1,2,4-oxadiazole (CID 19658114) is 3-(3,4-dimethoxyphenyl)-5-heptyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-5-heptyl-1,2,4-oxadiazole?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-5-heptyl-1,2,4-oxadiazole is CCCCCCCc1nc(-c2ccc(OC)c(OC)c2)no1.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-5-heptyl-1,2,4-oxadiazole?
The InChIKey is WJBMXNODJSVLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-4-5-6-7-8-9-16-18-17(19-22-16)13-10-11-14(20-2)15(12-13)21-3/h10-12H,4-9H2,1-3H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-5-heptyl-1,2,4-oxadiazole?
3-(3,4-dimethoxyphenyl)-5-heptyl-1,2,4-oxadiazole has a molecular weight of 304.39 g/mol, XLogP of 4.27, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-5-heptyl-1,2,4-oxadiazole is sourced from PubChem (CID 19658114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).