2-[(E)-2-[4-(difluoromethoxy)phenyl]ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole

C25H24F2N4O3 — CID 11178809

IUPAC2-[(E)-2-[4-(difluoromethoxy)phenyl]ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
SMILESFC(F)Oc1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1
InChIInChI=1S/C25H24F2N4O3/c26-25(27)34-23-11-6-20(7-12-23)8-13-24-29-21(18-33-24)17-32-22-9-4-19(5-10-22)3-1-2-15-31-16-14-28-30-31/h4-14,16,18,25H,1-3,15,17H2/b13-8+
InChIKeyIODMFAGNEZKKTO-MDWZMJQESA-N
MW466.49 g/mol
LogP5.64
Rot. Bonds12

About 2-[(E)-2-[4-(difluoromethoxy)phenyl]ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole

2-[(E)-2-[4-(difluoromethoxy)phenyl]ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole (PubChem CID 11178809) has the molecular formula C25H24F2N4O3 and a molecular weight of 466.49 g/mol. Its IUPAC name is 2-[(E)-2-[4-(difluoromethoxy)phenyl]ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[(E)-2-[4-(difluoromethoxy)phenyl]ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
PubChem CID11178809
Molecular FormulaC25H24F2N4O3
Molecular Weight466.49 g/mol
Exact Mass466.18
IUPAC Name2-[(E)-2-[4-(difluoromethoxy)phenyl]ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
SMILESFC(F)Oc1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1
InChIInChI=1S/C25H24F2N4O3/c26-25(27)34-23-11-6-20(7-12-23)8-13-24-29-21(18-33-24)17-32-22-9-4-19(5-10-22)3-1-2-15-31-16-14-28-30-31/h4-14,16,18,25H,1-3,15,17H2/b13-8+
InChIKeyIODMFAGNEZKKTO-MDWZMJQESA-N
XLogP5.64
TPSA75.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.49
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-(difluoromethoxy)phenyl]ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole?
The IUPAC name of 2-[(E)-2-[4-(difluoromethoxy)phenyl]ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole (CID 11178809) is 2-[(E)-2-[4-(difluoromethoxy)phenyl]ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole.
What is the SMILES notation for 2-[(E)-2-[4-(difluoromethoxy)phenyl]ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole?
The canonical SMILES for 2-[(E)-2-[4-(difluoromethoxy)phenyl]ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole is FC(F)Oc1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1.
What is the InChIKey of 2-[(E)-2-[4-(difluoromethoxy)phenyl]ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole?
The InChIKey is IODMFAGNEZKKTO-MDWZMJQESA-N. The full InChI is InChI=1S/C25H24F2N4O3/c26-25(27)34-23-11-6-20(7-12-23)8-13-24-29-21(18-33-24)17-32-22-9-4-19(5-10-22)3-1-2-15-31-16-14-28-30-31/h4-14,16,18,25H,1-3,15,17H2/b13-8+.
What are the key properties of 2-[(E)-2-[4-(difluoromethoxy)phenyl]ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole?
2-[(E)-2-[4-(difluoromethoxy)phenyl]ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole has a molecular weight of 466.49 g/mol, XLogP of 5.64, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[4-(difluoromethoxy)phenyl]ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole is sourced from PubChem (CID 11178809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).