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

C19H19BrN2O — CID 2056306

IUPAC3-(4-bromophenyl)-5-(4-pentylphenyl)-1,2,4-oxadiazole
SMILESCCCCCc1ccc(-c2nc(-c3ccc(Br)cc3)no2)cc1
InChIInChI=1S/C19H19BrN2O/c1-2-3-4-5-14-6-8-16(9-7-14)19-21-18(22-23-19)15-10-12-17(20)13-11-15/h6-13H,2-5H2,1H3
InChIKeyJBQOULAOZUFWMA-UHFFFAOYSA-N
MW371.28 g/mol
LogP5.90
Rot. Bonds6

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

3-(4-bromophenyl)-5-(4-pentylphenyl)-1,2,4-oxadiazole (PubChem CID 2056306) has the molecular formula C19H19BrN2O and a molecular weight of 371.28 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-(4-pentylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-(4-pentylphenyl)-1,2,4-oxadiazole
PubChem CID2056306
Molecular FormulaC19H19BrN2O
Molecular Weight371.28 g/mol
Exact Mass370.07
IUPAC Name3-(4-bromophenyl)-5-(4-pentylphenyl)-1,2,4-oxadiazole
SMILESCCCCCc1ccc(-c2nc(-c3ccc(Br)cc3)no2)cc1
InChIInChI=1S/C19H19BrN2O/c1-2-3-4-5-14-6-8-16(9-7-14)19-21-18(22-23-19)15-10-12-17(20)13-11-15/h6-13H,2-5H2,1H3
InChIKeyJBQOULAOZUFWMA-UHFFFAOYSA-N
XLogP5.90
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.28
LogP ≤ 55.90
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-bis(4-bromophenyl)-6-(4-hexylphenyl)-1,3,5-triazine
CID 59147599
3-(4-heptoxyphenyl)-5-(4-heptylphenyl)-1,2,4-oxadiazole
CID 3095312
2-(4-bromophenyl)-5-(4-octylphenyl)-1,3,4-oxadiazole
CID 23522268
5-[4-(4-pentylphenyl)phenyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 35216489
3-(4-bromophenyl)-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 752268
1-bromo-4-dodecylbenzene
CID 15120506
1-bromo-4-hexadecylbenzene
CID 598602
1-bromo-4-tetradecylbenzene
CID 71337489
[4-[5-[4-(4-hexoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-hexylbenzoate
CID 102124899
5-(2,5-dichloro-3-pyridinyl)-3-(4-heptylphenyl)-1,2,4-oxadiazole
CID 2800155
5-[2-(4-heptylphenyl)ethenyl]-3-[4-(4-pentylphenyl)phenyl]-1,2,4-oxadiazole
CID 3128917
2-amino-2-[5-(4-octylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-ol
CID 45270981

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5-(4-pentylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(4-bromophenyl)-5-(4-pentylphenyl)-1,2,4-oxadiazole (CID 2056306) is 3-(4-bromophenyl)-5-(4-pentylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-bromophenyl)-5-(4-pentylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-bromophenyl)-5-(4-pentylphenyl)-1,2,4-oxadiazole is CCCCCc1ccc(-c2nc(-c3ccc(Br)cc3)no2)cc1.
What is the InChIKey of 3-(4-bromophenyl)-5-(4-pentylphenyl)-1,2,4-oxadiazole?
The InChIKey is JBQOULAOZUFWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O/c1-2-3-4-5-14-6-8-16(9-7-14)19-21-18(22-23-19)15-10-12-17(20)13-11-15/h6-13H,2-5H2,1H3.
What are the key properties of 3-(4-bromophenyl)-5-(4-pentylphenyl)-1,2,4-oxadiazole?
3-(4-bromophenyl)-5-(4-pentylphenyl)-1,2,4-oxadiazole has a molecular weight of 371.28 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-(4-pentylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 2056306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).