2-[3-ethenyl-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole

C33H34N4O3 — CID 58468621

About 2-[3-ethenyl-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole

2-[3-ethenyl-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole (PubChem CID 58468621) has the molecular formula C33H34N4O3 and a molecular weight of 534.66 g/mol. Its IUPAC name is 2-[3-ethenyl-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[3-ethenyl-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole
• PubChem CID: 58468621
• Molecular Formula: C33H34N4O3
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.26
• IUPAC Name: 2-[3-ethenyl-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole
• SMILES: C=Cc1cc(-c2nnc(-c3ccc(OCCCCCCCC)cc3)o2)ccc1-c1nnc(-c2ccc(C)cc2)o1
• InChI: InChI=1S/C33H34N4O3/c1-4-6-7-8-9-10-21-38-28-18-15-26(16-19-28)30-34-36-32(39-30)27-17-20-29(24(5-2)22-27)33-37-35-31(40-33)25-13-11-23(3)12-14-25/h5,11-20,22H,2,4,6-10,21H2,1,3H3
• InChIKey: PIGDUVLNUDVUFI-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 87.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethenyl-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole?

The IUPAC name of 2-[3-ethenyl-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole (CID 58468621) is 2-[3-ethenyl-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole.

What is the SMILES notation for 2-[3-ethenyl-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole?

The canonical SMILES for 2-[3-ethenyl-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole is C=Cc1cc(-c2nnc(-c3ccc(OCCCCCCCC)cc3)o2)ccc1-c1nnc(-c2ccc(C)cc2)o1.

What is the InChIKey of 2-[3-ethenyl-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole?

The InChIKey is PIGDUVLNUDVUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O3/c1-4-6-7-8-9-10-21-38-28-18-15-26(16-19-28)30-34-36-32(39-30)27-17-20-29(24(5-2)22-27)33-37-35-31(40-33)25-13-11-23(3)12-14-25/h5,11-20,22H,2,4,6-10,21H2,1,3H3.

What are the key properties of 2-[3-ethenyl-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole?

2-[3-ethenyl-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 534.66 g/mol, XLogP of 8.81, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-ethenyl-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 58468621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).