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

C23H17F3N2O2 — CID 25256180

IUPAC5-[3-methyl-4-(2-methylphenyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESCc1ccccc1-c1ccc(-c2nc(-c3ccccc3OC(F)(F)F)no2)cc1C
InChIInChI=1S/C23H17F3N2O2/c1-14-7-3-4-8-17(14)18-12-11-16(13-15(18)2)22-27-21(28-30-22)19-9-5-6-10-20(19)29-23(24,25)26/h3-13H,1-2H3
InChIKeyDTAOEPMEPJCKID-UHFFFAOYSA-N
MW410.40 g/mol
LogP6.59
Rot. Bonds4

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

5-[3-methyl-4-(2-methylphenyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (PubChem CID 25256180) has the molecular formula C23H17F3N2O2 and a molecular weight of 410.40 g/mol. Its IUPAC name is 5-[3-methyl-4-(2-methylphenyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[3-methyl-4-(2-methylphenyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
PubChem CID25256180
Molecular FormulaC23H17F3N2O2
Molecular Weight410.40 g/mol
Exact Mass410.12
IUPAC Name5-[3-methyl-4-(2-methylphenyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESCc1ccccc1-c1ccc(-c2nc(-c3ccccc3OC(F)(F)F)no2)cc1C
InChIInChI=1S/C23H17F3N2O2/c1-14-7-3-4-8-17(14)18-12-11-16(13-15(18)2)22-27-21(28-30-22)19-9-5-6-10-20(19)29-23(24,25)26/h3-13H,1-2H3
InChIKeyDTAOEPMEPJCKID-UHFFFAOYSA-N
XLogP6.59
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.40
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-methyl-4-(2-methylphenyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[3-methyl-4-(2-methylphenyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (CID 25256180) is 5-[3-methyl-4-(2-methylphenyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[3-methyl-4-(2-methylphenyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[3-methyl-4-(2-methylphenyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is Cc1ccccc1-c1ccc(-c2nc(-c3ccccc3OC(F)(F)F)no2)cc1C.
What is the InChIKey of 5-[3-methyl-4-(2-methylphenyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The InChIKey is DTAOEPMEPJCKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O2/c1-14-7-3-4-8-17(14)18-12-11-16(13-15(18)2)22-27-21(28-30-22)19-9-5-6-10-20(19)29-23(24,25)26/h3-13H,1-2H3.
What are the key properties of 5-[3-methyl-4-(2-methylphenyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
5-[3-methyl-4-(2-methylphenyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole has a molecular weight of 410.40 g/mol, XLogP of 6.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methyl-4-(2-methylphenyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 25256180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).