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

C23H17F3N2O4 — CID 118730598

IUPAC5-(3,4-dimethoxyphenyl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)no2)cc1OC
InChIInChI=1S/C23H17F3N2O4/c1-29-19-12-5-15(13-20(19)30-2)22-27-21(28-32-22)14-3-8-17(9-4-14)31-18-10-6-16(7-11-18)23(24,25)26/h3-13H,1-2H3
InChIKeyLHGQHCVJIXTNQX-UHFFFAOYSA-N
MW442.39 g/mol
LogP6.23
Rot. Bonds6

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

5-(3,4-dimethoxyphenyl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole (PubChem CID 118730598) has the molecular formula C23H17F3N2O4 and a molecular weight of 442.39 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole
PubChem CID118730598
Molecular FormulaC23H17F3N2O4
Molecular Weight442.39 g/mol
Exact Mass442.11
IUPAC Name5-(3,4-dimethoxyphenyl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)no2)cc1OC
InChIInChI=1S/C23H17F3N2O4/c1-29-19-12-5-15(13-20(19)30-2)22-27-21(28-32-22)14-3-8-17(9-4-14)31-18-10-6-16(7-11-18)23(24,25)26/h3-13H,1-2H3
InChIKeyLHGQHCVJIXTNQX-UHFFFAOYSA-N
XLogP6.23
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.39
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole (CID 118730598) is 5-(3,4-dimethoxyphenyl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole is COc1ccc(-c2nc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)no2)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole?
The InChIKey is LHGQHCVJIXTNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O4/c1-29-19-12-5-15(13-20(19)30-2)22-27-21(28-32-22)14-3-8-17(9-4-14)31-18-10-6-16(7-11-18)23(24,25)26/h3-13H,1-2H3.
What are the key properties of 5-(3,4-dimethoxyphenyl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole?
5-(3,4-dimethoxyphenyl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole has a molecular weight of 442.39 g/mol, XLogP of 6.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 118730598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).