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

C16H13ClN2O3 — CID 655985

IUPAC5-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(-c3cccc(Cl)c3)n2)cc1OC
InChIInChI=1S/C16H13ClN2O3/c1-20-13-7-6-10(9-14(13)21-2)15-18-16(22-19-15)11-4-3-5-12(17)8-11/h3-9H,1-2H3
InChIKeyITDKKBUNLWLIDV-UHFFFAOYSA-N
MW316.74 g/mol
LogP4.07
Rot. Bonds4

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

5-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole (PubChem CID 655985) has the molecular formula C16H13ClN2O3 and a molecular weight of 316.74 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
PubChem CID655985
Molecular FormulaC16H13ClN2O3
Molecular Weight316.74 g/mol
Exact Mass316.06
IUPAC Name5-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(-c3cccc(Cl)c3)n2)cc1OC
InChIInChI=1S/C16H13ClN2O3/c1-20-13-7-6-10(9-14(13)21-2)15-18-16(22-19-15)11-4-3-5-12(17)8-11/h3-9H,1-2H3
InChIKeyITDKKBUNLWLIDV-UHFFFAOYSA-N
XLogP4.07
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole (CID 655985) is 5-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole is COc1ccc(-c2noc(-c3cccc(Cl)c3)n2)cc1OC.
What is the InChIKey of 5-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is ITDKKBUNLWLIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3/c1-20-13-7-6-10(9-14(13)21-2)15-18-16(22-19-15)11-4-3-5-12(17)8-11/h3-9H,1-2H3.
What are the key properties of 5-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
5-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 316.74 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 655985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).