3-[2-(3-bromophenyl)-1-phenylethyl]-5-phenyl-1,2,4-oxadiazole

C22H17BrN2O — CID 173244197

IUPAC3-[2-(3-bromophenyl)-1-phenylethyl]-5-phenyl-1,2,4-oxadiazole
SMILESBrc1cccc(CC(c2ccccc2)c2noc(-c3ccccc3)n2)c1
InChIInChI=1S/C22H17BrN2O/c23-19-13-7-8-16(14-19)15-20(17-9-3-1-4-10-17)21-24-22(26-25-21)18-11-5-2-6-12-18/h1-14,20H,15H2
InChIKeyPYNOTSCQNZQGON-UHFFFAOYSA-N
MW405.30 g/mol
LogP5.87
Rot. Bonds5

About 3-[2-(3-bromophenyl)-1-phenylethyl]-5-phenyl-1,2,4-oxadiazole

3-[2-(3-bromophenyl)-1-phenylethyl]-5-phenyl-1,2,4-oxadiazole (PubChem CID 173244197) has the molecular formula C22H17BrN2O and a molecular weight of 405.30 g/mol. Its IUPAC name is 3-[2-(3-bromophenyl)-1-phenylethyl]-5-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[2-(3-bromophenyl)-1-phenylethyl]-5-phenyl-1,2,4-oxadiazole
PubChem CID173244197
Molecular FormulaC22H17BrN2O
Molecular Weight405.30 g/mol
Exact Mass404.05
IUPAC Name3-[2-(3-bromophenyl)-1-phenylethyl]-5-phenyl-1,2,4-oxadiazole
SMILESBrc1cccc(CC(c2ccccc2)c2noc(-c3ccccc3)n2)c1
InChIInChI=1S/C22H17BrN2O/c23-19-13-7-8-16(14-19)15-20(17-9-3-1-4-10-17)21-24-22(26-25-21)18-11-5-2-6-12-18/h1-14,20H,15H2
InChIKeyPYNOTSCQNZQGON-UHFFFAOYSA-N
XLogP5.87
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.30
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-bromophenyl)-1-phenylethyl]-5-phenyl-1,2,4-oxadiazole?
The IUPAC name of 3-[2-(3-bromophenyl)-1-phenylethyl]-5-phenyl-1,2,4-oxadiazole (CID 173244197) is 3-[2-(3-bromophenyl)-1-phenylethyl]-5-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[2-(3-bromophenyl)-1-phenylethyl]-5-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[2-(3-bromophenyl)-1-phenylethyl]-5-phenyl-1,2,4-oxadiazole is Brc1cccc(CC(c2ccccc2)c2noc(-c3ccccc3)n2)c1.
What is the InChIKey of 3-[2-(3-bromophenyl)-1-phenylethyl]-5-phenyl-1,2,4-oxadiazole?
The InChIKey is PYNOTSCQNZQGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2O/c23-19-13-7-8-16(14-19)15-20(17-9-3-1-4-10-17)21-24-22(26-25-21)18-11-5-2-6-12-18/h1-14,20H,15H2.
What are the key properties of 3-[2-(3-bromophenyl)-1-phenylethyl]-5-phenyl-1,2,4-oxadiazole?
3-[2-(3-bromophenyl)-1-phenylethyl]-5-phenyl-1,2,4-oxadiazole has a molecular weight of 405.30 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-bromophenyl)-1-phenylethyl]-5-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 173244197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).