2-[4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)phenyl]-5-[4-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole

C33H28N4O3 — CID 88984277

About 2-[4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)phenyl]-5-[4-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole

2-[4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)phenyl]-5-[4-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole (PubChem CID 88984277) has the molecular formula C33H28N4O3 and a molecular weight of 528.61 g/mol. Its IUPAC name is 2-[4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)phenyl]-5-[4-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)phenyl]-5-[4-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
• PubChem CID: 88984277
• Molecular Formula: C33H28N4O3
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.22
• IUPAC Name: 2-[4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)phenyl]-5-[4-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
• SMILES: C=C(C)c1ccc(-c2nnc(-c3ccc(-c4nnc(-c5ccc(OCC6CC7C=CC6C7)cc5)o4)cc3)o2)cc1
• InChI: InChI=1S/C33H28N4O3/c1-20(2)22-5-7-23(8-6-22)30-34-35-31(39-30)24-9-11-25(12-10-24)32-36-37-33(40-32)26-13-15-29(16-14-26)38-19-28-18-21-3-4-27(28)17-21/h3-16,21,27-28H,1,17-19H2,2H3
• InChIKey: KMCRCTWBMFPUQU-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 87.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)phenyl]-5-[4-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole?

The IUPAC name of 2-[4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)phenyl]-5-[4-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole (CID 88984277) is 2-[4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)phenyl]-5-[4-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole.

What is the SMILES notation for 2-[4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)phenyl]-5-[4-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole?

The canonical SMILES for 2-[4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)phenyl]-5-[4-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole is C=C(C)c1ccc(-c2nnc(-c3ccc(-c4nnc(-c5ccc(OCC6CC7C=CC6C7)cc5)o4)cc3)o2)cc1.

What is the InChIKey of 2-[4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)phenyl]-5-[4-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole?

The InChIKey is KMCRCTWBMFPUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N4O3/c1-20(2)22-5-7-23(8-6-22)30-34-35-31(39-30)24-9-11-25(12-10-24)32-36-37-33(40-32)26-13-15-29(16-14-26)38-19-28-18-21-3-4-27(28)17-21/h3-16,21,27-28H,1,17-19H2,2H3.

What are the key properties of 2-[4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)phenyl]-5-[4-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole?

2-[4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)phenyl]-5-[4-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole has a molecular weight of 528.61 g/mol, XLogP of 7.74, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)phenyl]-5-[4-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 88984277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).