5-[4-(2-methoxyphenyl)-3-methylphenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

C23H17F3N2O3 — CID 25256565

IUPAC5-[4-(2-methoxyphenyl)-3-methylphenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESCOc1ccccc1-c1ccc(-c2nc(-c3ccccc3OC(F)(F)F)no2)cc1C
InChIInChI=1S/C23H17F3N2O3/c1-14-13-15(11-12-16(14)17-7-3-5-9-19(17)29-2)22-27-21(28-31-22)18-8-4-6-10-20(18)30-23(24,25)26/h3-13H,1-2H3
InChIKeyMGGZZJQVRZTTSN-UHFFFAOYSA-N
MW426.39 g/mol
LogP6.29
Rot. Bonds5

About 5-[4-(2-methoxyphenyl)-3-methylphenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

5-[4-(2-methoxyphenyl)-3-methylphenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (PubChem CID 25256565) has the molecular formula C23H17F3N2O3 and a molecular weight of 426.39 g/mol. Its IUPAC name is 5-[4-(2-methoxyphenyl)-3-methylphenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-(2-methoxyphenyl)-3-methylphenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
PubChem CID25256565
Molecular FormulaC23H17F3N2O3
Molecular Weight426.39 g/mol
Exact Mass426.12
IUPAC Name5-[4-(2-methoxyphenyl)-3-methylphenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESCOc1ccccc1-c1ccc(-c2nc(-c3ccccc3OC(F)(F)F)no2)cc1C
InChIInChI=1S/C23H17F3N2O3/c1-14-13-15(11-12-16(14)17-7-3-5-9-19(17)29-2)22-27-21(28-31-22)18-8-4-6-10-20(18)30-23(24,25)26/h3-13H,1-2H3
InChIKeyMGGZZJQVRZTTSN-UHFFFAOYSA-N
XLogP6.29
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.39
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-methoxyphenyl)-3-methylphenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[4-(2-methoxyphenyl)-3-methylphenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (CID 25256565) is 5-[4-(2-methoxyphenyl)-3-methylphenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-(2-methoxyphenyl)-3-methylphenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-(2-methoxyphenyl)-3-methylphenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is COc1ccccc1-c1ccc(-c2nc(-c3ccccc3OC(F)(F)F)no2)cc1C.
What is the InChIKey of 5-[4-(2-methoxyphenyl)-3-methylphenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The InChIKey is MGGZZJQVRZTTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O3/c1-14-13-15(11-12-16(14)17-7-3-5-9-19(17)29-2)22-27-21(28-31-22)18-8-4-6-10-20(18)30-23(24,25)26/h3-13H,1-2H3.
What are the key properties of 5-[4-(2-methoxyphenyl)-3-methylphenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
5-[4-(2-methoxyphenyl)-3-methylphenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole has a molecular weight of 426.39 g/mol, XLogP of 6.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-methoxyphenyl)-3-methylphenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 25256565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).