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

C25H23F3N4O4 — CID 11156297

IUPAC4-[[3-methyl-4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole
SMILESCc1cc(OCc2coc(/C=C/c3ccc(OC(F)(F)F)cc3)n2)ccc1COCCn1ccnn1
InChIInChI=1S/C25H23F3N4O4/c1-18-14-23(8-5-20(18)15-33-13-12-32-11-10-29-31-32)34-16-21-17-35-24(30-21)9-4-19-2-6-22(7-3-19)36-25(26,27)28/h2-11,14,17H,12-13,15-16H2,1H3/b9-4+
InChIKeyHKSGZWMDRWBASW-RUDMXATFSA-N
MW500.48 g/mol
LogP5.44
Rot. Bonds11

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

4-[[3-methyl-4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole (PubChem CID 11156297) has the molecular formula C25H23F3N4O4 and a molecular weight of 500.48 g/mol. Its IUPAC name is 4-[[3-methyl-4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole.

Molecular Properties

Compound Name4-[[3-methyl-4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole
PubChem CID11156297
Molecular FormulaC25H23F3N4O4
Molecular Weight500.48 g/mol
Exact Mass500.17
IUPAC Name4-[[3-methyl-4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole
SMILESCc1cc(OCc2coc(/C=C/c3ccc(OC(F)(F)F)cc3)n2)ccc1COCCn1ccnn1
InChIInChI=1S/C25H23F3N4O4/c1-18-14-23(8-5-20(18)15-33-13-12-32-11-10-29-31-32)34-16-21-17-35-24(30-21)9-4-19-2-6-22(7-3-19)36-25(26,27)28/h2-11,14,17H,12-13,15-16H2,1H3/b9-4+
InChIKeyHKSGZWMDRWBASW-RUDMXATFSA-N
XLogP5.44
TPSA84.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.48
LogP ≤ 55.44
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-[[3-methyl-4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole?
The IUPAC name of 4-[[3-methyl-4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole (CID 11156297) is 4-[[3-methyl-4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole.
What is the SMILES notation for 4-[[3-methyl-4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole?
The canonical SMILES for 4-[[3-methyl-4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole is Cc1cc(OCc2coc(/C=C/c3ccc(OC(F)(F)F)cc3)n2)ccc1COCCn1ccnn1.
What is the InChIKey of 4-[[3-methyl-4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole?
The InChIKey is HKSGZWMDRWBASW-RUDMXATFSA-N. The full InChI is InChI=1S/C25H23F3N4O4/c1-18-14-23(8-5-20(18)15-33-13-12-32-11-10-29-31-32)34-16-21-17-35-24(30-21)9-4-19-2-6-22(7-3-19)36-25(26,27)28/h2-11,14,17H,12-13,15-16H2,1H3/b9-4+.
What are the key properties of 4-[[3-methyl-4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole?
4-[[3-methyl-4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole has a molecular weight of 500.48 g/mol, XLogP of 5.44, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-methyl-4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole is sourced from PubChem (CID 11156297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).