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

C17H16N2O3 — CID 1367566

IUPAC3-[(3,4-dimethoxyphenyl)methyl]-5-phenyl-1,2,4-oxadiazole
SMILESCOc1ccc(Cc2noc(-c3ccccc3)n2)cc1OC
InChIInChI=1S/C17H16N2O3/c1-20-14-9-8-12(10-15(14)21-2)11-16-18-17(22-19-16)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3
InChIKeyVUXBGKKVTZOCSW-UHFFFAOYSA-N
MW296.33 g/mol
LogP3.34
Rot. Bonds5

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

3-[(3,4-dimethoxyphenyl)methyl]-5-phenyl-1,2,4-oxadiazole (PubChem CID 1367566) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methyl]-5-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methyl]-5-phenyl-1,2,4-oxadiazole
PubChem CID1367566
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name3-[(3,4-dimethoxyphenyl)methyl]-5-phenyl-1,2,4-oxadiazole
SMILESCOc1ccc(Cc2noc(-c3ccccc3)n2)cc1OC
InChIInChI=1S/C17H16N2O3/c1-20-14-9-8-12(10-15(14)21-2)11-16-18-17(22-19-16)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3
InChIKeyVUXBGKKVTZOCSW-UHFFFAOYSA-N
XLogP3.34
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-5-phenyl-1,2,4-oxadiazole?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-5-phenyl-1,2,4-oxadiazole (CID 1367566) is 3-[(3,4-dimethoxyphenyl)methyl]-5-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methyl]-5-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methyl]-5-phenyl-1,2,4-oxadiazole is COc1ccc(Cc2noc(-c3ccccc3)n2)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methyl]-5-phenyl-1,2,4-oxadiazole?
The InChIKey is VUXBGKKVTZOCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-20-14-9-8-12(10-15(14)21-2)11-16-18-17(22-19-16)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3.
What are the key properties of 3-[(3,4-dimethoxyphenyl)methyl]-5-phenyl-1,2,4-oxadiazole?
3-[(3,4-dimethoxyphenyl)methyl]-5-phenyl-1,2,4-oxadiazole has a molecular weight of 296.33 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)methyl]-5-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 1367566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).