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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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).