2-(4-bromophenyl)-5-(4-octylphenyl)-1,3,4-oxadiazole

C22H25BrN2O — CID 23522268

IUPAC2-(4-bromophenyl)-5-(4-octylphenyl)-1,3,4-oxadiazole
SMILESCCCCCCCCc1ccc(-c2nnc(-c3ccc(Br)cc3)o2)cc1
InChIInChI=1S/C22H25BrN2O/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)21-24-25-22(26-21)19-13-15-20(23)16-14-19/h9-16H,2-8H2,1H3
InChIKeyUIUPEFUBJSOQGB-UHFFFAOYSA-N
MW413.36 g/mol
LogP7.07
Rot. Bonds9

About 2-(4-bromophenyl)-5-(4-octylphenyl)-1,3,4-oxadiazole

2-(4-bromophenyl)-5-(4-octylphenyl)-1,3,4-oxadiazole (PubChem CID 23522268) has the molecular formula C22H25BrN2O and a molecular weight of 413.36 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-(4-octylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-(4-octylphenyl)-1,3,4-oxadiazole
PubChem CID23522268
Molecular FormulaC22H25BrN2O
Molecular Weight413.36 g/mol
Exact Mass412.12
IUPAC Name2-(4-bromophenyl)-5-(4-octylphenyl)-1,3,4-oxadiazole
SMILESCCCCCCCCc1ccc(-c2nnc(-c3ccc(Br)cc3)o2)cc1
InChIInChI=1S/C22H25BrN2O/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)21-24-25-22(26-21)19-13-15-20(23)16-14-19/h9-16H,2-8H2,1H3
InChIKeyUIUPEFUBJSOQGB-UHFFFAOYSA-N
XLogP7.07
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.36
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-octylphenyl)-5-[6-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]-1,2,4,5-tetrazin-3-yl]-1,3,4-oxadiazole
CID 10651109
1-bromo-4-dodecylbenzene
CID 15120506
1-bromo-4-hexadecylbenzene
CID 598602
1-bromo-4-tetradecylbenzene
CID 71337489
2,4-bis(4-bromophenyl)-6-(4-hexylphenyl)-1,3,5-triazine
CID 59147599
3-(4-bromophenyl)-5-(4-pentylphenyl)-1,2,4-oxadiazole
CID 2056306
2-(4-butylphenyl)-5-(4-phenylphenyl)-1,3,4-oxadiazole
CID 15868581
2-(4-butylphenyl)-5-[3-[5-(4-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 59935127
2,4,6,8-tetrakis(4-dodecylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole
CID 71764981
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
2-(4-butylphenyl)-5-[4-(4-ethenylphenyl)phenyl]-1,3,4-oxadiazole
CID 163686771
2-[3-(4-ethenylphenyl)phenyl]-5-(4-octylphenyl)-1,3,4-oxadiazole
CID 23522269

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5-(4-octylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(4-bromophenyl)-5-(4-octylphenyl)-1,3,4-oxadiazole (CID 23522268) is 2-(4-bromophenyl)-5-(4-octylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-bromophenyl)-5-(4-octylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-bromophenyl)-5-(4-octylphenyl)-1,3,4-oxadiazole is CCCCCCCCc1ccc(-c2nnc(-c3ccc(Br)cc3)o2)cc1.
What is the InChIKey of 2-(4-bromophenyl)-5-(4-octylphenyl)-1,3,4-oxadiazole?
The InChIKey is UIUPEFUBJSOQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)21-24-25-22(26-21)19-13-15-20(23)16-14-19/h9-16H,2-8H2,1H3.
What are the key properties of 2-(4-bromophenyl)-5-(4-octylphenyl)-1,3,4-oxadiazole?
2-(4-bromophenyl)-5-(4-octylphenyl)-1,3,4-oxadiazole has a molecular weight of 413.36 g/mol, XLogP of 7.07, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-(4-octylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 23522268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).