1-[4-[4-[[3-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methoxy]phenyl]butyl]triazole

C28H26F3N3O — CID 175062327

IUPAC1-[4-[4-[[3-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methoxy]phenyl]butyl]triazole
SMILESFC(F)(F)c1ccc(C=Cc2cccc(COc3ccc(CCCCn4ccnn4)cc3)c2)cc1
InChIInChI=1S/C28H26F3N3O/c29-28(30,31)26-13-9-23(10-14-26)7-8-24-5-3-6-25(20-24)21-35-27-15-11-22(12-16-27)4-1-2-18-34-19-17-32-33-34/h3,5-17,19-20H,1-2,4,18,21H2
InChIKeyXIUZNCNXTAYRBR-UHFFFAOYSA-N
MW477.53 g/mol
LogP7.07
Rot. Bonds10

About 1-[4-[4-[[3-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methoxy]phenyl]butyl]triazole

1-[4-[4-[[3-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methoxy]phenyl]butyl]triazole (PubChem CID 175062327) has the molecular formula C28H26F3N3O and a molecular weight of 477.53 g/mol. Its IUPAC name is 1-[4-[4-[[3-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methoxy]phenyl]butyl]triazole.

Molecular Properties

Compound Name1-[4-[4-[[3-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methoxy]phenyl]butyl]triazole
PubChem CID175062327
Molecular FormulaC28H26F3N3O
Molecular Weight477.53 g/mol
Exact Mass477.20
IUPAC Name1-[4-[4-[[3-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methoxy]phenyl]butyl]triazole
SMILESFC(F)(F)c1ccc(C=Cc2cccc(COc3ccc(CCCCn4ccnn4)cc3)c2)cc1
InChIInChI=1S/C28H26F3N3O/c29-28(30,31)26-13-9-23(10-14-26)7-8-24-5-3-6-25(20-24)21-35-27-15-11-22(12-16-27)4-1-2-18-34-19-17-32-33-34/h3,5-17,19-20H,1-2,4,18,21H2
InChIKeyXIUZNCNXTAYRBR-UHFFFAOYSA-N
XLogP7.07
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.53
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[3-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methoxy]phenyl]butyl]triazole?
The IUPAC name of 1-[4-[4-[[3-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methoxy]phenyl]butyl]triazole (CID 175062327) is 1-[4-[4-[[3-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methoxy]phenyl]butyl]triazole.
What is the SMILES notation for 1-[4-[4-[[3-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methoxy]phenyl]butyl]triazole?
The canonical SMILES for 1-[4-[4-[[3-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methoxy]phenyl]butyl]triazole is FC(F)(F)c1ccc(C=Cc2cccc(COc3ccc(CCCCn4ccnn4)cc3)c2)cc1.
What is the InChIKey of 1-[4-[4-[[3-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methoxy]phenyl]butyl]triazole?
The InChIKey is XIUZNCNXTAYRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O/c29-28(30,31)26-13-9-23(10-14-26)7-8-24-5-3-6-25(20-24)21-35-27-15-11-22(12-16-27)4-1-2-18-34-19-17-32-33-34/h3,5-17,19-20H,1-2,4,18,21H2.
What are the key properties of 1-[4-[4-[[3-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methoxy]phenyl]butyl]triazole?
1-[4-[4-[[3-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methoxy]phenyl]butyl]triazole has a molecular weight of 477.53 g/mol, XLogP of 7.07, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[3-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methoxy]phenyl]butyl]triazole is sourced from PubChem (CID 175062327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).