2-[4-[(E)-2-(3,4-dibutoxyphenyl)ethenyl]phenyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole

C31H31F3N2O3 — CID 132601184

About 2-[4-[(E)-2-(3,4-dibutoxyphenyl)ethenyl]phenyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole

2-[4-[(E)-2-(3,4-dibutoxyphenyl)ethenyl]phenyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole (PubChem CID 132601184) has the molecular formula C31H31F3N2O3 and a molecular weight of 536.59 g/mol. Its IUPAC name is 2-[4-[(E)-2-(3,4-dibutoxyphenyl)ethenyl]phenyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[4-[(E)-2-(3,4-dibutoxyphenyl)ethenyl]phenyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
• PubChem CID: 132601184
• Molecular Formula: C31H31F3N2O3
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.23
• IUPAC Name: 2-[4-[(E)-2-(3,4-dibutoxyphenyl)ethenyl]phenyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
• SMILES: CCCCOc1ccc(/C=C/c2ccc(-c3nnc(-c4ccc(C(F)(F)F)cc4)o3)cc2)cc1OCCCC
• InChI: InChI=1S/C31H31F3N2O3/c1-3-5-19-37-27-18-11-23(21-28(27)38-20-6-4-2)8-7-22-9-12-24(13-10-22)29-35-36-30(39-29)25-14-16-26(17-15-25)31(32,33)34/h7-18,21H,3-6,19-20H2,1-2H3/b8-7+
• InChIKey: MBLDSZGPXGPBKT-BQYQJAHWSA-N
• XLogP: 8.95
• TPSA: 57.38 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-(3,4-dibutoxyphenyl)ethenyl]phenyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?

The IUPAC name of 2-[4-[(E)-2-(3,4-dibutoxyphenyl)ethenyl]phenyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole (CID 132601184) is 2-[4-[(E)-2-(3,4-dibutoxyphenyl)ethenyl]phenyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole.

What is the SMILES notation for 2-[4-[(E)-2-(3,4-dibutoxyphenyl)ethenyl]phenyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?

The canonical SMILES for 2-[4-[(E)-2-(3,4-dibutoxyphenyl)ethenyl]phenyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole is CCCCOc1ccc(/C=C/c2ccc(-c3nnc(-c4ccc(C(F)(F)F)cc4)o3)cc2)cc1OCCCC.

What is the InChIKey of 2-[4-[(E)-2-(3,4-dibutoxyphenyl)ethenyl]phenyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?

The InChIKey is MBLDSZGPXGPBKT-BQYQJAHWSA-N. The full InChI is InChI=1S/C31H31F3N2O3/c1-3-5-19-37-27-18-11-23(21-28(27)38-20-6-4-2)8-7-22-9-12-24(13-10-22)29-35-36-30(39-29)25-14-16-26(17-15-25)31(32,33)34/h7-18,21H,3-6,19-20H2,1-2H3/b8-7+.

What are the key properties of 2-[4-[(E)-2-(3,4-dibutoxyphenyl)ethenyl]phenyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?

2-[4-[(E)-2-(3,4-dibutoxyphenyl)ethenyl]phenyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole has a molecular weight of 536.59 g/mol, XLogP of 8.95, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-2-(3,4-dibutoxyphenyl)ethenyl]phenyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 132601184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).