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

C17H15ClN2O3 — CID 883674

IUPAC3-[(4-chlorophenyl)methyl]-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nc(Cc3ccc(Cl)cc3)no2)cc1OC
InChIInChI=1S/C17H15ClN2O3/c1-21-14-8-5-12(10-15(14)22-2)17-19-16(20-23-17)9-11-3-6-13(18)7-4-11/h3-8,10H,9H2,1-2H3
InChIKeySXAMNHNOVZQXKL-UHFFFAOYSA-N
MW330.77 g/mol
LogP4.00
Rot. Bonds5

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

3-[(4-chlorophenyl)methyl]-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole (PubChem CID 883674) has the molecular formula C17H15ClN2O3 and a molecular weight of 330.77 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
PubChem CID883674
Molecular FormulaC17H15ClN2O3
Molecular Weight330.77 g/mol
Exact Mass330.08
IUPAC Name3-[(4-chlorophenyl)methyl]-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nc(Cc3ccc(Cl)cc3)no2)cc1OC
InChIInChI=1S/C17H15ClN2O3/c1-21-14-8-5-12(10-15(14)22-2)17-19-16(20-23-17)9-11-3-6-13(18)7-4-11/h3-8,10H,9H2,1-2H3
InChIKeySXAMNHNOVZQXKL-UHFFFAOYSA-N
XLogP4.00
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole (CID 883674) is 3-[(4-chlorophenyl)methyl]-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole is COc1ccc(-c2nc(Cc3ccc(Cl)cc3)no2)cc1OC.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is SXAMNHNOVZQXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3/c1-21-14-8-5-12(10-15(14)22-2)17-19-16(20-23-17)9-11-3-6-13(18)7-4-11/h3-8,10H,9H2,1-2H3.
What are the key properties of 3-[(4-chlorophenyl)methyl]-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
3-[(4-chlorophenyl)methyl]-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 330.77 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 883674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).