2-[3-(4-ethenylphenyl)phenyl]-5-(4-octylphenyl)-1,3,4-oxadiazole

C30H32N2O — CID 23522269

IUPAC2-[3-(4-ethenylphenyl)phenyl]-5-(4-octylphenyl)-1,3,4-oxadiazole
SMILESC=Cc1ccc(-c2cccc(-c3nnc(-c4ccc(CCCCCCCC)cc4)o3)c2)cc1
InChIInChI=1S/C30H32N2O/c1-3-5-6-7-8-9-11-24-16-20-26(21-17-24)29-31-32-30(33-29)28-13-10-12-27(22-28)25-18-14-23(4-2)15-19-25/h4,10,12-22H,2-3,5-9,11H2,1H3
InChIKeyICLGQEUHVJZPRA-UHFFFAOYSA-N
MW436.60 g/mol
LogP8.62
Rot. Bonds11

About 2-[3-(4-ethenylphenyl)phenyl]-5-(4-octylphenyl)-1,3,4-oxadiazole

2-[3-(4-ethenylphenyl)phenyl]-5-(4-octylphenyl)-1,3,4-oxadiazole (PubChem CID 23522269) has the molecular formula C30H32N2O and a molecular weight of 436.60 g/mol. Its IUPAC name is 2-[3-(4-ethenylphenyl)phenyl]-5-(4-octylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[3-(4-ethenylphenyl)phenyl]-5-(4-octylphenyl)-1,3,4-oxadiazole
PubChem CID23522269
Molecular FormulaC30H32N2O
Molecular Weight436.60 g/mol
Exact Mass436.25
IUPAC Name2-[3-(4-ethenylphenyl)phenyl]-5-(4-octylphenyl)-1,3,4-oxadiazole
SMILESC=Cc1ccc(-c2cccc(-c3nnc(-c4ccc(CCCCCCCC)cc4)o3)c2)cc1
InChIInChI=1S/C30H32N2O/c1-3-5-6-7-8-9-11-24-16-20-26(21-17-24)29-31-32-30(33-29)28-13-10-12-27(22-28)25-18-14-23(4-2)15-19-25/h4,10,12-22H,2-3,5-9,11H2,1H3
InChIKeyICLGQEUHVJZPRA-UHFFFAOYSA-N
XLogP8.62
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 58.62
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-butylphenyl)-5-[4-(4-ethenylphenyl)phenyl]-1,3,4-oxadiazole
CID 163686771
2-(4-butylphenyl)-5-[3-[5-(4-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 59935127
2-(4-butylphenyl)-5-(4-phenylphenyl)-1,3,4-oxadiazole
CID 15868581
1,3-bis[4-[2-[4-(4-hexylphenyl)phenyl]ethyl]phenyl]benzene
CID 58085049
1,3-bis[4-[2-(4-hexylphenyl)ethyl]phenyl]benzene
CID 58085021
1-ethenyl-4-nonylbenzene;1-ethenyl-4-octylbenzene
CID 22646096
1-ethenyl-4-hexylbenzene
CID 21225742
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
2-(3-ethenylphenyl)-5-[4-(3-ethenylphenyl)phenyl]-1,3,4-oxadiazole
CID 59307432
2-(4-bromophenyl)-5-(4-octylphenyl)-1,3,4-oxadiazole
CID 23522268
2-(4-ethenylphenyl)-5-(4-phenylphenyl)-1,3,4-oxadiazole
CID 59816346
6-decyl-2-(6-decylazulen-2-yl)azulene
CID 177425014

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethenylphenyl)phenyl]-5-(4-octylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[3-(4-ethenylphenyl)phenyl]-5-(4-octylphenyl)-1,3,4-oxadiazole (CID 23522269) is 2-[3-(4-ethenylphenyl)phenyl]-5-(4-octylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[3-(4-ethenylphenyl)phenyl]-5-(4-octylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[3-(4-ethenylphenyl)phenyl]-5-(4-octylphenyl)-1,3,4-oxadiazole is C=Cc1ccc(-c2cccc(-c3nnc(-c4ccc(CCCCCCCC)cc4)o3)c2)cc1.
What is the InChIKey of 2-[3-(4-ethenylphenyl)phenyl]-5-(4-octylphenyl)-1,3,4-oxadiazole?
The InChIKey is ICLGQEUHVJZPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O/c1-3-5-6-7-8-9-11-24-16-20-26(21-17-24)29-31-32-30(33-29)28-13-10-12-27(22-28)25-18-14-23(4-2)15-19-25/h4,10,12-22H,2-3,5-9,11H2,1H3.
What are the key properties of 2-[3-(4-ethenylphenyl)phenyl]-5-(4-octylphenyl)-1,3,4-oxadiazole?
2-[3-(4-ethenylphenyl)phenyl]-5-(4-octylphenyl)-1,3,4-oxadiazole has a molecular weight of 436.60 g/mol, XLogP of 8.62, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethenylphenyl)phenyl]-5-(4-octylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 23522269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).