2-(4-hexylcyclohexa-2,4-dien-1-yl)-5-(4-phenylphenyl)-1,3,4-oxadiazole

C26H28N2O — CID 154935418

IUPAC2-(4-hexylcyclohexa-2,4-dien-1-yl)-5-(4-phenylphenyl)-1,3,4-oxadiazole
SMILESCCCCCCC1=CCC(c2nnc(-c3ccc(-c4ccccc4)cc3)o2)C=C1
InChIInChI=1S/C26H28N2O/c1-2-3-4-6-9-20-12-14-23(15-13-20)25-27-28-26(29-25)24-18-16-22(17-19-24)21-10-7-5-8-11-21/h5,7-8,10-14,16-19,23H,2-4,6,9,15H2,1H3
InChIKeyOKSUZJPMDBHHKB-UHFFFAOYSA-N
MW384.52 g/mol
LogP7.34
Rot. Bonds8

About 2-(4-hexylcyclohexa-2,4-dien-1-yl)-5-(4-phenylphenyl)-1,3,4-oxadiazole

2-(4-hexylcyclohexa-2,4-dien-1-yl)-5-(4-phenylphenyl)-1,3,4-oxadiazole (PubChem CID 154935418) has the molecular formula C26H28N2O and a molecular weight of 384.52 g/mol. Its IUPAC name is 2-(4-hexylcyclohexa-2,4-dien-1-yl)-5-(4-phenylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-hexylcyclohexa-2,4-dien-1-yl)-5-(4-phenylphenyl)-1,3,4-oxadiazole
PubChem CID154935418
Molecular FormulaC26H28N2O
Molecular Weight384.52 g/mol
Exact Mass384.22
IUPAC Name2-(4-hexylcyclohexa-2,4-dien-1-yl)-5-(4-phenylphenyl)-1,3,4-oxadiazole
SMILESCCCCCCC1=CCC(c2nnc(-c3ccc(-c4ccccc4)cc3)o2)C=C1
InChIInChI=1S/C26H28N2O/c1-2-3-4-6-9-20-12-14-23(15-13-20)25-27-28-26(29-25)24-18-16-22(17-19-24)21-10-7-5-8-11-21/h5,7-8,10-14,16-19,23H,2-4,6,9,15H2,1H3
InChIKeyOKSUZJPMDBHHKB-UHFFFAOYSA-N
XLogP7.34
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 57.34
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-(4-butylphenyl)cyclohexa-2,4-dien-1-yl]-5-phenyl-1,3,4-oxadiazole
CID 163813514
2-(4-butylphenyl)-5-(4-phenylphenyl)-1,3,4-oxadiazole
CID 15868581
2-[4-[3,5-bis[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]phenyl]-5-(4-methylcyclohexa-2,4-dien-1-yl)-1,3,4-oxadiazole
CID 163856359
2-[4-[9,9-dihexyl-7-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]fluoren-2-yl]phenyl]-5-phenyl-1,3,4-oxadiazole
CID 101441891
2-dodecylsulfanyl-5-phenyl-1,3,4-oxadiazole
CID 54590696
2-(4-methylphenyl)-5-nonyl-1,3,4-oxadiazole
CID 102384865
1,1'-biphenyl;hexadecane
CID 173308514
2-[4-(4-butyliodanuidylphenyl)phenyl]-5-phenyl-1,3,4-oxadiazole
CID 143808738
1-pentadecyl-4-phenylbenzene
CID 57166115
2-(4-butylphenyl)-5-[3-[5-(4-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 59935127
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-[(2R)-6-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-6-azaspiro[2.5]octan-2-yl]-5-phenyl-1,3,4-oxadiazole
CID 95617827

Frequently Asked Questions

What is the IUPAC name of 2-(4-hexylcyclohexa-2,4-dien-1-yl)-5-(4-phenylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(4-hexylcyclohexa-2,4-dien-1-yl)-5-(4-phenylphenyl)-1,3,4-oxadiazole (CID 154935418) is 2-(4-hexylcyclohexa-2,4-dien-1-yl)-5-(4-phenylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-hexylcyclohexa-2,4-dien-1-yl)-5-(4-phenylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-hexylcyclohexa-2,4-dien-1-yl)-5-(4-phenylphenyl)-1,3,4-oxadiazole is CCCCCCC1=CCC(c2nnc(-c3ccc(-c4ccccc4)cc3)o2)C=C1.
What is the InChIKey of 2-(4-hexylcyclohexa-2,4-dien-1-yl)-5-(4-phenylphenyl)-1,3,4-oxadiazole?
The InChIKey is OKSUZJPMDBHHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O/c1-2-3-4-6-9-20-12-14-23(15-13-20)25-27-28-26(29-25)24-18-16-22(17-19-24)21-10-7-5-8-11-21/h5,7-8,10-14,16-19,23H,2-4,6,9,15H2,1H3.
What are the key properties of 2-(4-hexylcyclohexa-2,4-dien-1-yl)-5-(4-phenylphenyl)-1,3,4-oxadiazole?
2-(4-hexylcyclohexa-2,4-dien-1-yl)-5-(4-phenylphenyl)-1,3,4-oxadiazole has a molecular weight of 384.52 g/mol, XLogP of 7.34, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexylcyclohexa-2,4-dien-1-yl)-5-(4-phenylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 154935418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).