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

C14H17ClN2O3 — CID 103095783

IUPAC3-(1-chlorobutyl)-5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole
SMILESCCCC(Cl)c1noc(-c2cccc(OC)c2OC)n1
InChIInChI=1S/C14H17ClN2O3/c1-4-6-10(15)13-16-14(20-17-13)9-7-5-8-11(18-2)12(9)19-3/h5,7-8,10H,4,6H2,1-3H3
InChIKeyBDOIJFFFWSBVOU-UHFFFAOYSA-N
MW296.75 g/mol
LogP3.83
Rot. Bonds6

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

3-(1-chlorobutyl)-5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole (PubChem CID 103095783) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is 3-(1-chlorobutyl)-5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-chlorobutyl)-5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole
PubChem CID103095783
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Name3-(1-chlorobutyl)-5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole
SMILESCCCC(Cl)c1noc(-c2cccc(OC)c2OC)n1
InChIInChI=1S/C14H17ClN2O3/c1-4-6-10(15)13-16-14(20-17-13)9-7-5-8-11(18-2)12(9)19-3/h5,7-8,10H,4,6H2,1-3H3
InChIKeyBDOIJFFFWSBVOU-UHFFFAOYSA-N
XLogP3.83
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(1-chlorobutyl)-5-(2,3-dimethoxyphenyl)-1,2,4-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

5-(5-bromo-2-methoxyphenyl)-3-(1-chlorobutyl)-1,2,4-oxadiazole
CID 112742049
1-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methoxyethanamine
CID 104633816
1-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine
CID 61325221
1-[5-(2,6-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol
CID 103096494
3-(1-chlorobutyl)-5-(3-chlorophenyl)-1,2,4-oxadiazole
CID 103095861
3-(1-chlorobutyl)-5-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazole
CID 103095850
3-(1-chlorobutyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-oxadiazole
CID 103096084
3-(1-chlorobutyl)-5-(1,5-dimethylpyrazol-4-yl)-1,2,4-oxadiazole
CID 103096002
3-(1-chlorobutyl)-5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazole
CID 103119661
2-(2,3-dimethoxyphenyl)-4-ethyl-1,3-oxazole
CID 144909946
5-(1-benzothiophen-2-yl)-3-(1-chlorobutyl)-1,2,4-oxadiazole
CID 103096007
3-(1-chloropropyl)-5-(2-methylsulfanylphenyl)-1,2,4-oxadiazole
CID 103095546

Frequently Asked Questions

What is the IUPAC name of 3-(1-chlorobutyl)-5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1-chlorobutyl)-5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole (CID 103095783) is 3-(1-chlorobutyl)-5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-chlorobutyl)-5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-chlorobutyl)-5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole is CCCC(Cl)c1noc(-c2cccc(OC)c2OC)n1.
What is the InChIKey of 3-(1-chlorobutyl)-5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is BDOIJFFFWSBVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-4-6-10(15)13-16-14(20-17-13)9-7-5-8-11(18-2)12(9)19-3/h5,7-8,10H,4,6H2,1-3H3.
What are the key properties of 3-(1-chlorobutyl)-5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole?
3-(1-chlorobutyl)-5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 296.75 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chlorobutyl)-5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 103095783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).