5-[4-[(2,6-dimethylphenoxy)methyl]phenyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole

C23H19FN2O2 — CID 19326357

IUPAC5-[4-[(2,6-dimethylphenoxy)methyl]phenyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
SMILESCc1cccc(C)c1OCc1ccc(-c2nc(-c3ccc(F)cc3)no2)cc1
InChIInChI=1S/C23H19FN2O2/c1-15-4-3-5-16(2)21(15)27-14-17-6-8-19(9-7-17)23-25-22(26-28-23)18-10-12-20(24)13-11-18/h3-13H,14H2,1-2H3
InChIKeySQBOFILTBSJZAG-UHFFFAOYSA-N
MW374.42 g/mol
LogP5.74
Rot. Bonds5

About 5-[4-[(2,6-dimethylphenoxy)methyl]phenyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole

5-[4-[(2,6-dimethylphenoxy)methyl]phenyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole (PubChem CID 19326357) has the molecular formula C23H19FN2O2 and a molecular weight of 374.42 g/mol. Its IUPAC name is 5-[4-[(2,6-dimethylphenoxy)methyl]phenyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-[(2,6-dimethylphenoxy)methyl]phenyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
PubChem CID19326357
Molecular FormulaC23H19FN2O2
Molecular Weight374.42 g/mol
Exact Mass374.14
IUPAC Name5-[4-[(2,6-dimethylphenoxy)methyl]phenyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
SMILESCc1cccc(C)c1OCc1ccc(-c2nc(-c3ccc(F)cc3)no2)cc1
InChIInChI=1S/C23H19FN2O2/c1-15-4-3-5-16(2)21(15)27-14-17-6-8-19(9-7-17)23-25-22(26-28-23)18-10-12-20(24)13-11-18/h3-13H,14H2,1-2H3
InChIKeySQBOFILTBSJZAG-UHFFFAOYSA-N
XLogP5.74
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.42
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2,6-dimethylphenoxy)methyl]phenyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[4-[(2,6-dimethylphenoxy)methyl]phenyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole (CID 19326357) is 5-[4-[(2,6-dimethylphenoxy)methyl]phenyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-[(2,6-dimethylphenoxy)methyl]phenyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-[(2,6-dimethylphenoxy)methyl]phenyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole is Cc1cccc(C)c1OCc1ccc(-c2nc(-c3ccc(F)cc3)no2)cc1.
What is the InChIKey of 5-[4-[(2,6-dimethylphenoxy)methyl]phenyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The InChIKey is SQBOFILTBSJZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O2/c1-15-4-3-5-16(2)21(15)27-14-17-6-8-19(9-7-17)23-25-22(26-28-23)18-10-12-20(24)13-11-18/h3-13H,14H2,1-2H3.
What are the key properties of 5-[4-[(2,6-dimethylphenoxy)methyl]phenyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
5-[4-[(2,6-dimethylphenoxy)methyl]phenyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole has a molecular weight of 374.42 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2,6-dimethylphenoxy)methyl]phenyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 19326357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).