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

C31H32N4O3 — CID 101405011

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

2-[3-heptoxy-5-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-methylphenyl)-1,3,4-oxadiazole (PubChem CID 101405011) has the molecular formula C31H32N4O3 and a molecular weight of 508.62 g/mol. Its IUPAC name is 2-[3-heptoxy-5-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[3-heptoxy-5-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
• PubChem CID: 101405011
• Molecular Formula: C31H32N4O3
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.25
• IUPAC Name: 2-[3-heptoxy-5-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
• SMILES: CCCCCCCOc1cc(-c2nnc(-c3ccc(C)cc3)o2)cc(-c2nnc(-c3ccc(C)cc3)o2)c1
• InChI: InChI=1S/C31H32N4O3/c1-4-5-6-7-8-17-36-27-19-25(30-34-32-28(37-30)23-13-9-21(2)10-14-23)18-26(20-27)31-35-33-29(38-31)24-15-11-22(3)12-16-24/h9-16,18-20H,4-8,17H2,1-3H3
• InChIKey: VQTHWCDMZTYGGT-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 87.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	8.09
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-heptoxy-5-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?

The IUPAC name of 2-[3-heptoxy-5-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-methylphenyl)-1,3,4-oxadiazole (CID 101405011) is 2-[3-heptoxy-5-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-methylphenyl)-1,3,4-oxadiazole.

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

The canonical SMILES for 2-[3-heptoxy-5-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-methylphenyl)-1,3,4-oxadiazole is CCCCCCCOc1cc(-c2nnc(-c3ccc(C)cc3)o2)cc(-c2nnc(-c3ccc(C)cc3)o2)c1.

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

The InChIKey is VQTHWCDMZTYGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O3/c1-4-5-6-7-8-17-36-27-19-25(30-34-32-28(37-30)23-13-9-21(2)10-14-23)18-26(20-27)31-35-33-29(38-31)24-15-11-22(3)12-16-24/h9-16,18-20H,4-8,17H2,1-3H3.

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

2-[3-heptoxy-5-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 508.62 g/mol, XLogP of 8.09, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-heptoxy-5-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 101405011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).