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

C23H19BrN2O2 — CID 3935591

IUPAC5-(2-bromophenyl)-3-[4-(4-propoxyphenyl)phenyl]-1,2,4-oxadiazole
SMILESCCCOc1ccc(-c2ccc(-c3noc(-c4ccccc4Br)n3)cc2)cc1
InChIInChI=1S/C23H19BrN2O2/c1-2-15-27-19-13-11-17(12-14-19)16-7-9-18(10-8-16)22-25-23(28-26-22)20-5-3-4-6-21(20)24/h3-14H,2,15H2,1H3
InChIKeyQSFMHXJIXWUMLG-UHFFFAOYSA-N
MW435.32 g/mol
LogP6.62
Rot. Bonds6

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

5-(2-bromophenyl)-3-[4-(4-propoxyphenyl)phenyl]-1,2,4-oxadiazole (PubChem CID 3935591) has the molecular formula C23H19BrN2O2 and a molecular weight of 435.32 g/mol. Its IUPAC name is 5-(2-bromophenyl)-3-[4-(4-propoxyphenyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2-bromophenyl)-3-[4-(4-propoxyphenyl)phenyl]-1,2,4-oxadiazole
PubChem CID3935591
Molecular FormulaC23H19BrN2O2
Molecular Weight435.32 g/mol
Exact Mass434.06
IUPAC Name5-(2-bromophenyl)-3-[4-(4-propoxyphenyl)phenyl]-1,2,4-oxadiazole
SMILESCCCOc1ccc(-c2ccc(-c3noc(-c4ccccc4Br)n3)cc2)cc1
InChIInChI=1S/C23H19BrN2O2/c1-2-15-27-19-13-11-17(12-14-19)16-7-9-18(10-8-16)22-25-23(28-26-22)20-5-3-4-6-21(20)24/h3-14H,2,15H2,1H3
InChIKeyQSFMHXJIXWUMLG-UHFFFAOYSA-N
XLogP6.62
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.32
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-bromophenyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 752271
2-[4-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]phenoxy]acetamide
CID 19328496
5-(4-fluorophenyl)-3-(4-propoxyphenyl)-1,2,4-oxadiazole
CID 46044140
5-(2-bromophenyl)-3-(3-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazole
CID 2979292
3-(4-methylphenyl)-5-(3-propoxyphenyl)-1,2,4-oxadiazole
CID 46300212
5-(2-bromophenyl)-3-propyl-1,2,4-oxadiazole
CID 30029760
3-(4-heptoxyphenyl)-5-(4-heptylphenyl)-1,2,4-oxadiazole
CID 3095312
3-(4-butoxyphenyl)-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 2054878
5-(4-ethoxyphenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 867105
3-(4-butoxyphenyl)-5-methyl-1,2,4-oxadiazole
CID 168997991
5-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-1,3-benzoxazole
CID 53141122
5-(2-ethoxyphenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 19658008

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromophenyl)-3-[4-(4-propoxyphenyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(2-bromophenyl)-3-[4-(4-propoxyphenyl)phenyl]-1,2,4-oxadiazole (CID 3935591) is 5-(2-bromophenyl)-3-[4-(4-propoxyphenyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2-bromophenyl)-3-[4-(4-propoxyphenyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(2-bromophenyl)-3-[4-(4-propoxyphenyl)phenyl]-1,2,4-oxadiazole is CCCOc1ccc(-c2ccc(-c3noc(-c4ccccc4Br)n3)cc2)cc1.
What is the InChIKey of 5-(2-bromophenyl)-3-[4-(4-propoxyphenyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is QSFMHXJIXWUMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN2O2/c1-2-15-27-19-13-11-17(12-14-19)16-7-9-18(10-8-16)22-25-23(28-26-22)20-5-3-4-6-21(20)24/h3-14H,2,15H2,1H3.
What are the key properties of 5-(2-bromophenyl)-3-[4-(4-propoxyphenyl)phenyl]-1,2,4-oxadiazole?
5-(2-bromophenyl)-3-[4-(4-propoxyphenyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 435.32 g/mol, XLogP of 6.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromophenyl)-3-[4-(4-propoxyphenyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 3935591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).