2-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]-5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazole

C36H44N2O4 — CID 70992285

About 2-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]-5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazole

2-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]-5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazole (PubChem CID 70992285) has the molecular formula C36H44N2O4 and a molecular weight of 568.76 g/mol. Its IUPAC name is 2-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]-5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]-5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazole
• PubChem CID: 70992285
• Molecular Formula: C36H44N2O4
• Molecular Weight: 568.76 g/mol
• Exact Mass: 568.33
• IUPAC Name: 2-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]-5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazole
• SMILES: CCCCCc1ccc(-c2ccc(-c3nnc(-c4ccc(OCCCCCCOCC5(C)COC5)cc4)o3)cc2)cc1
• InChI: InChI=1S/C36H44N2O4/c1-3-4-7-10-28-11-13-29(14-12-28)30-15-17-31(18-16-30)34-37-38-35(42-34)32-19-21-33(22-20-32)41-24-9-6-5-8-23-39-25-36(2)26-40-27-36/h11-22H,3-10,23-27H2,1-2H3
• InChIKey: RMLOYASTCBAXRO-UHFFFAOYSA-N
• XLogP: 8.80
• TPSA: 66.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.76
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]-5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazole?

The IUPAC name of 2-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]-5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazole (CID 70992285) is 2-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]-5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazole.

What is the SMILES notation for 2-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]-5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazole?

The canonical SMILES for 2-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]-5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazole is CCCCCc1ccc(-c2ccc(-c3nnc(-c4ccc(OCCCCCCOCC5(C)COC5)cc4)o3)cc2)cc1.

What is the InChIKey of 2-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]-5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazole?

The InChIKey is RMLOYASTCBAXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N2O4/c1-3-4-7-10-28-11-13-29(14-12-28)30-15-17-31(18-16-30)34-37-38-35(42-34)32-19-21-33(22-20-32)41-24-9-6-5-8-23-39-25-36(2)26-40-27-36/h11-22H,3-10,23-27H2,1-2H3.

What are the key properties of 2-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]-5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazole?

2-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]-5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazole has a molecular weight of 568.76 g/mol, XLogP of 8.80, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]-5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 70992285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).