5-[2-(4-heptylphenyl)ethenyl]-3-[4-(4-pentylphenyl)phenyl]-1,2,4-oxadiazole

C34H40N2O — CID 3128917

IUPAC5-[2-(4-heptylphenyl)ethenyl]-3-[4-(4-pentylphenyl)phenyl]-1,2,4-oxadiazole
SMILESCCCCCCCc1ccc(C=Cc2nc(-c3ccc(-c4ccc(CCCCC)cc4)cc3)no2)cc1
InChIInChI=1S/C34H40N2O/c1-3-5-7-8-10-12-27-13-15-29(16-14-27)19-26-33-35-34(36-37-33)32-24-22-31(23-25-32)30-20-17-28(18-21-30)11-9-6-4-2/h13-26H,3-12H2,1-2H3
InChIKeyGLXVZOKCUCCPRO-UHFFFAOYSA-N
MW492.71 g/mol
LogP9.82
Rot. Bonds14

About 5-[2-(4-heptylphenyl)ethenyl]-3-[4-(4-pentylphenyl)phenyl]-1,2,4-oxadiazole

5-[2-(4-heptylphenyl)ethenyl]-3-[4-(4-pentylphenyl)phenyl]-1,2,4-oxadiazole (PubChem CID 3128917) has the molecular formula C34H40N2O and a molecular weight of 492.71 g/mol. Its IUPAC name is 5-[2-(4-heptylphenyl)ethenyl]-3-[4-(4-pentylphenyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[2-(4-heptylphenyl)ethenyl]-3-[4-(4-pentylphenyl)phenyl]-1,2,4-oxadiazole
PubChem CID3128917
Molecular FormulaC34H40N2O
Molecular Weight492.71 g/mol
Exact Mass492.31
IUPAC Name5-[2-(4-heptylphenyl)ethenyl]-3-[4-(4-pentylphenyl)phenyl]-1,2,4-oxadiazole
SMILESCCCCCCCc1ccc(C=Cc2nc(-c3ccc(-c4ccc(CCCCC)cc4)cc3)no2)cc1
InChIInChI=1S/C34H40N2O/c1-3-5-7-8-10-12-27-13-15-29(16-14-27)19-26-33-35-34(36-37-33)32-24-22-31(23-25-32)30-20-17-28(18-21-30)11-9-6-4-2/h13-26H,3-12H2,1-2H3
InChIKeyGLXVZOKCUCCPRO-UHFFFAOYSA-N
XLogP9.82
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.71
LogP ≤ 59.82
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

3-(4-bromophenyl)-5-(4-pentylphenyl)-1,2,4-oxadiazole
CID 2056306
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
3-(4-heptoxyphenyl)-5-(4-heptylphenyl)-1,2,4-oxadiazole
CID 3095312
2,7-bis[(E)-2-(4-nonylphenyl)ethenyl]-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole
CID 118531049
1-decyl-4-[4-(4-octylphenyl)buta-1,3-dienyl]benzene
CID 173328821
(1S)-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propane-1,3-diamine;dihydrochloride
CID 170355361
2-[4-(4-hexylphenyl)phenyl]-5-octylpyrimidine
CID 14178029
1-undecyl-4-[2-[4-[(E)-2-[4-[2-(4-undecylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethynyl]benzene
CID 59413222
2-[4-(4-hexylphenyl)phenyl]pyrimidine
CID 57180081
1-octyl-4-[2-[4-[4-[2-(4-octylphenyl)ethenyl]phenoxy]phenyl]ethenyl]benzene
CID 72543276
5-(cyclohexylmethyl)-3-(4-decylphenyl)-1,2,4-oxadiazole
CID 165054074
5-(2,5-dichloro-3-pyridinyl)-3-(4-heptylphenyl)-1,2,4-oxadiazole
CID 2800155

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-heptylphenyl)ethenyl]-3-[4-(4-pentylphenyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[2-(4-heptylphenyl)ethenyl]-3-[4-(4-pentylphenyl)phenyl]-1,2,4-oxadiazole (CID 3128917) is 5-[2-(4-heptylphenyl)ethenyl]-3-[4-(4-pentylphenyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[2-(4-heptylphenyl)ethenyl]-3-[4-(4-pentylphenyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[2-(4-heptylphenyl)ethenyl]-3-[4-(4-pentylphenyl)phenyl]-1,2,4-oxadiazole is CCCCCCCc1ccc(C=Cc2nc(-c3ccc(-c4ccc(CCCCC)cc4)cc3)no2)cc1.
What is the InChIKey of 5-[2-(4-heptylphenyl)ethenyl]-3-[4-(4-pentylphenyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is GLXVZOKCUCCPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O/c1-3-5-7-8-10-12-27-13-15-29(16-14-27)19-26-33-35-34(36-37-33)32-24-22-31(23-25-32)30-20-17-28(18-21-30)11-9-6-4-2/h13-26H,3-12H2,1-2H3.
What are the key properties of 5-[2-(4-heptylphenyl)ethenyl]-3-[4-(4-pentylphenyl)phenyl]-1,2,4-oxadiazole?
5-[2-(4-heptylphenyl)ethenyl]-3-[4-(4-pentylphenyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 492.71 g/mol, XLogP of 9.82, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-heptylphenyl)ethenyl]-3-[4-(4-pentylphenyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 3128917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).