1-[3-[4-[2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]ethyl]phenoxy]propyl]imidazole-2-carbaldehyde

C27H24F3N3O3 — CID 139970211

About 1-[3-[4-[2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]ethyl]phenoxy]propyl]imidazole-2-carbaldehyde

1-[3-[4-[2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]ethyl]phenoxy]propyl]imidazole-2-carbaldehyde (PubChem CID 139970211) has the molecular formula C27H24F3N3O3 and a molecular weight of 495.50 g/mol. Its IUPAC name is 1-[3-[4-[2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]ethyl]phenoxy]propyl]imidazole-2-carbaldehyde.

Molecular Properties

• Compound Name: 1-[3-[4-[2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]ethyl]phenoxy]propyl]imidazole-2-carbaldehyde
• PubChem CID: 139970211
• Molecular Formula: C27H24F3N3O3
• Molecular Weight: 495.50 g/mol
• Exact Mass: 495.18
• IUPAC Name: 1-[3-[4-[2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]ethyl]phenoxy]propyl]imidazole-2-carbaldehyde
• SMILES: O=Cc1nccn1CCCOc1ccc(CCc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C27H24F3N3O3/c28-27(29,30)22-8-2-20(3-9-22)7-13-26-32-23(19-36-26)10-4-21-5-11-24(12-6-21)35-17-1-15-33-16-14-31-25(33)18-34/h2-3,5-9,11-14,16,18-19H,1,4,10,15,17H2/b13-7+
• InChIKey: SQCOULSBCNOTFZ-NTUHNPAUSA-N
• XLogP: 6.13
• TPSA: 70.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.50
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]ethyl]phenoxy]propyl]imidazole-2-carbaldehyde?

The IUPAC name of 1-[3-[4-[2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]ethyl]phenoxy]propyl]imidazole-2-carbaldehyde (CID 139970211) is 1-[3-[4-[2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]ethyl]phenoxy]propyl]imidazole-2-carbaldehyde.

What is the SMILES notation for 1-[3-[4-[2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]ethyl]phenoxy]propyl]imidazole-2-carbaldehyde?

The canonical SMILES for 1-[3-[4-[2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]ethyl]phenoxy]propyl]imidazole-2-carbaldehyde is O=Cc1nccn1CCCOc1ccc(CCc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)cc1.

What is the InChIKey of 1-[3-[4-[2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]ethyl]phenoxy]propyl]imidazole-2-carbaldehyde?

The InChIKey is SQCOULSBCNOTFZ-NTUHNPAUSA-N. The full InChI is InChI=1S/C27H24F3N3O3/c28-27(29,30)22-8-2-20(3-9-22)7-13-26-32-23(19-36-26)10-4-21-5-11-24(12-6-21)35-17-1-15-33-16-14-31-25(33)18-34/h2-3,5-9,11-14,16,18-19H,1,4,10,15,17H2/b13-7+.

What are the key properties of 1-[3-[4-[2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]ethyl]phenoxy]propyl]imidazole-2-carbaldehyde?

1-[3-[4-[2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]ethyl]phenoxy]propyl]imidazole-2-carbaldehyde has a molecular weight of 495.50 g/mol, XLogP of 6.13, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]ethyl]phenoxy]propyl]imidazole-2-carbaldehyde is sourced from PubChem (CID 139970211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).