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

C24H21F3N4O4 — CID 11179244

IUPAC2-[(E)-2-[4-(difluoromethoxy)phenyl]ethenyl]-4-[[3-fluoro-4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-1,3-oxazole
SMILESFc1cc(OCc2coc(/C=C/c3ccc(OC(F)F)cc3)n2)ccc1COCCn1ccnn1
InChIInChI=1S/C24H21F3N4O4/c25-22-13-21(7-4-18(22)14-32-12-11-31-10-9-28-30-31)33-15-19-16-34-23(29-19)8-3-17-1-5-20(6-2-17)35-24(26)27/h1-10,13,16,24H,11-12,14-15H2/b8-3+
InChIKeyDMGVJXFXDRONCC-FPYGCLRLSA-N
MW486.45 g/mol
LogP4.97
Rot. Bonds12

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

2-[(E)-2-[4-(difluoromethoxy)phenyl]ethenyl]-4-[[3-fluoro-4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-1,3-oxazole (PubChem CID 11179244) has the molecular formula C24H21F3N4O4 and a molecular weight of 486.45 g/mol. Its IUPAC name is 2-[(E)-2-[4-(difluoromethoxy)phenyl]ethenyl]-4-[[3-fluoro-4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[(E)-2-[4-(difluoromethoxy)phenyl]ethenyl]-4-[[3-fluoro-4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-1,3-oxazole
PubChem CID11179244
Molecular FormulaC24H21F3N4O4
Molecular Weight486.45 g/mol
Exact Mass486.15
IUPAC Name2-[(E)-2-[4-(difluoromethoxy)phenyl]ethenyl]-4-[[3-fluoro-4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-1,3-oxazole
SMILESFc1cc(OCc2coc(/C=C/c3ccc(OC(F)F)cc3)n2)ccc1COCCn1ccnn1
InChIInChI=1S/C24H21F3N4O4/c25-22-13-21(7-4-18(22)14-32-12-11-31-10-9-28-30-31)33-15-19-16-34-23(29-19)8-3-17-1-5-20(6-2-17)35-24(26)27/h1-10,13,16,24H,11-12,14-15H2/b8-3+
InChIKeyDMGVJXFXDRONCC-FPYGCLRLSA-N
XLogP4.97
TPSA84.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[[3-fluoro-4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-1,3-oxazole?
The IUPAC name of 2-[(E)-2-[4-(difluoromethoxy)phenyl]ethenyl]-4-[[3-fluoro-4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-1,3-oxazole (CID 11179244) is 2-[(E)-2-[4-(difluoromethoxy)phenyl]ethenyl]-4-[[3-fluoro-4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-1,3-oxazole.
What is the SMILES notation for 2-[(E)-2-[4-(difluoromethoxy)phenyl]ethenyl]-4-[[3-fluoro-4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-1,3-oxazole?
The canonical SMILES for 2-[(E)-2-[4-(difluoromethoxy)phenyl]ethenyl]-4-[[3-fluoro-4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-1,3-oxazole is Fc1cc(OCc2coc(/C=C/c3ccc(OC(F)F)cc3)n2)ccc1COCCn1ccnn1.
What is the InChIKey of 2-[(E)-2-[4-(difluoromethoxy)phenyl]ethenyl]-4-[[3-fluoro-4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-1,3-oxazole?
The InChIKey is DMGVJXFXDRONCC-FPYGCLRLSA-N. The full InChI is InChI=1S/C24H21F3N4O4/c25-22-13-21(7-4-18(22)14-32-12-11-31-10-9-28-30-31)33-15-19-16-34-23(29-19)8-3-17-1-5-20(6-2-17)35-24(26)27/h1-10,13,16,24H,11-12,14-15H2/b8-3+.
What are the key properties of 2-[(E)-2-[4-(difluoromethoxy)phenyl]ethenyl]-4-[[3-fluoro-4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-1,3-oxazole?
2-[(E)-2-[4-(difluoromethoxy)phenyl]ethenyl]-4-[[3-fluoro-4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-1,3-oxazole has a molecular weight of 486.45 g/mol, XLogP of 4.97, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[4-(difluoromethoxy)phenyl]ethenyl]-4-[[3-fluoro-4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-1,3-oxazole is sourced from PubChem (CID 11179244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).