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

C24H21F3N4O4 — CID 11213907

IUPAC4-[[4-[2-(triazol-2-yl)ethoxymethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole
SMILESFC(F)(F)Oc1ccc(/C=C/c2nc(COc3ccc(COCCn4nccn4)cc3)co2)cc1
InChIInChI=1S/C24H21F3N4O4/c25-24(26,27)35-22-8-1-18(2-9-22)5-10-23-30-20(17-34-23)16-33-21-6-3-19(4-7-21)15-32-14-13-31-28-11-12-29-31/h1-12,17H,13-16H2/b10-5+
InChIKeyJGNXCBNXKRESOT-BJMVGYQFSA-N
MW486.45 g/mol
LogP5.13
Rot. Bonds11

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

4-[[4-[2-(triazol-2-yl)ethoxymethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole (PubChem CID 11213907) has the molecular formula C24H21F3N4O4 and a molecular weight of 486.45 g/mol. Its IUPAC name is 4-[[4-[2-(triazol-2-yl)ethoxymethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole.

Molecular Properties

Compound Name4-[[4-[2-(triazol-2-yl)ethoxymethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole
PubChem CID11213907
Molecular FormulaC24H21F3N4O4
Molecular Weight486.45 g/mol
Exact Mass486.15
IUPAC Name4-[[4-[2-(triazol-2-yl)ethoxymethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole
SMILESFC(F)(F)Oc1ccc(/C=C/c2nc(COc3ccc(COCCn4nccn4)cc3)co2)cc1
InChIInChI=1S/C24H21F3N4O4/c25-24(26,27)35-22-8-1-18(2-9-22)5-10-23-30-20(17-34-23)16-33-21-6-3-19(4-7-21)15-32-14-13-31-28-11-12-29-31/h1-12,17H,13-16H2/b10-5+
InChIKeyJGNXCBNXKRESOT-BJMVGYQFSA-N
XLogP5.13
TPSA84.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.45
LogP ≤ 55.13
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 4-[[4-[2-(triazol-2-yl)ethoxymethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole?
The IUPAC name of 4-[[4-[2-(triazol-2-yl)ethoxymethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole (CID 11213907) is 4-[[4-[2-(triazol-2-yl)ethoxymethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole.
What is the SMILES notation for 4-[[4-[2-(triazol-2-yl)ethoxymethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole?
The canonical SMILES for 4-[[4-[2-(triazol-2-yl)ethoxymethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole is FC(F)(F)Oc1ccc(/C=C/c2nc(COc3ccc(COCCn4nccn4)cc3)co2)cc1.
What is the InChIKey of 4-[[4-[2-(triazol-2-yl)ethoxymethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole?
The InChIKey is JGNXCBNXKRESOT-BJMVGYQFSA-N. The full InChI is InChI=1S/C24H21F3N4O4/c25-24(26,27)35-22-8-1-18(2-9-22)5-10-23-30-20(17-34-23)16-33-21-6-3-19(4-7-21)15-32-14-13-31-28-11-12-29-31/h1-12,17H,13-16H2/b10-5+.
What are the key properties of 4-[[4-[2-(triazol-2-yl)ethoxymethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole?
4-[[4-[2-(triazol-2-yl)ethoxymethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole has a molecular weight of 486.45 g/mol, XLogP of 5.13, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(triazol-2-yl)ethoxymethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole is sourced from PubChem (CID 11213907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).