2-[(4-bromophenyl)methyl]-5-[(E)-2-(2-phenylphenyl)ethenyl]-1,3,4-oxadiazole

C23H17BrN2O — CID 142315928

IUPAC2-[(4-bromophenyl)methyl]-5-[(E)-2-(2-phenylphenyl)ethenyl]-1,3,4-oxadiazole
SMILESBrc1ccc(Cc2nnc(/C=C/c3ccccc3-c3ccccc3)o2)cc1
InChIInChI=1S/C23H17BrN2O/c24-20-13-10-17(11-14-20)16-23-26-25-22(27-23)15-12-19-8-4-5-9-21(19)18-6-2-1-3-7-18/h1-15H,16H2/b15-12+
InChIKeyPXAFRPJFYXQFSN-NTCAYCPXSA-N
MW417.31 g/mol
LogP6.26
Rot. Bonds5

About 2-[(4-bromophenyl)methyl]-5-[(E)-2-(2-phenylphenyl)ethenyl]-1,3,4-oxadiazole

2-[(4-bromophenyl)methyl]-5-[(E)-2-(2-phenylphenyl)ethenyl]-1,3,4-oxadiazole (PubChem CID 142315928) has the molecular formula C23H17BrN2O and a molecular weight of 417.31 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-5-[(E)-2-(2-phenylphenyl)ethenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-5-[(E)-2-(2-phenylphenyl)ethenyl]-1,3,4-oxadiazole
PubChem CID142315928
Molecular FormulaC23H17BrN2O
Molecular Weight417.31 g/mol
Exact Mass416.05
IUPAC Name2-[(4-bromophenyl)methyl]-5-[(E)-2-(2-phenylphenyl)ethenyl]-1,3,4-oxadiazole
SMILESBrc1ccc(Cc2nnc(/C=C/c3ccccc3-c3ccccc3)o2)cc1
InChIInChI=1S/C23H17BrN2O/c24-20-13-10-17(11-14-20)16-23-26-25-22(27-23)15-12-19-8-4-5-9-21(19)18-6-2-1-3-7-18/h1-15H,16H2/b15-12+
InChIKeyPXAFRPJFYXQFSN-NTCAYCPXSA-N
XLogP6.26
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.31
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-5-[(E)-2-(2-phenylphenyl)ethenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-bromophenyl)methyl]-5-[(E)-2-(2-phenylphenyl)ethenyl]-1,3,4-oxadiazole (CID 142315928) is 2-[(4-bromophenyl)methyl]-5-[(E)-2-(2-phenylphenyl)ethenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-5-[(E)-2-(2-phenylphenyl)ethenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-5-[(E)-2-(2-phenylphenyl)ethenyl]-1,3,4-oxadiazole is Brc1ccc(Cc2nnc(/C=C/c3ccccc3-c3ccccc3)o2)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-5-[(E)-2-(2-phenylphenyl)ethenyl]-1,3,4-oxadiazole?
The InChIKey is PXAFRPJFYXQFSN-NTCAYCPXSA-N. The full InChI is InChI=1S/C23H17BrN2O/c24-20-13-10-17(11-14-20)16-23-26-25-22(27-23)15-12-19-8-4-5-9-21(19)18-6-2-1-3-7-18/h1-15H,16H2/b15-12+.
What are the key properties of 2-[(4-bromophenyl)methyl]-5-[(E)-2-(2-phenylphenyl)ethenyl]-1,3,4-oxadiazole?
2-[(4-bromophenyl)methyl]-5-[(E)-2-(2-phenylphenyl)ethenyl]-1,3,4-oxadiazole has a molecular weight of 417.31 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-5-[(E)-2-(2-phenylphenyl)ethenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 142315928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).