4-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde

C20H14F3NO4S — CID 86600560

IUPAC4-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde
SMILESO=Cc1ccc(OCc2coc(/C=C/c3ccc(S(=O)C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C20H14F3NO4S/c21-20(22,23)29(26)18-8-3-14(4-9-18)5-10-19-24-16(13-28-19)12-27-17-6-1-15(11-25)2-7-17/h1-11,13H,12H2/b10-5+
InChIKeyIKQRYLUQKMFYDL-BJMVGYQFSA-N
MW421.40 g/mol
LogP4.86
Rot. Bonds7

About 4-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde

4-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde (PubChem CID 86600560) has the molecular formula C20H14F3NO4S and a molecular weight of 421.40 g/mol. Its IUPAC name is 4-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde.

Molecular Properties

Compound Name4-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde
PubChem CID86600560
Molecular FormulaC20H14F3NO4S
Molecular Weight421.40 g/mol
Exact Mass421.06
IUPAC Name4-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde
SMILESO=Cc1ccc(OCc2coc(/C=C/c3ccc(S(=O)C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C20H14F3NO4S/c21-20(22,23)29(26)18-8-3-14(4-9-18)5-10-19-24-16(13-28-19)12-27-17-6-1-15(11-25)2-7-17/h1-11,13H,12H2/b10-5+
InChIKeyIKQRYLUQKMFYDL-BJMVGYQFSA-N
XLogP4.86
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(chloromethyl)-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole
CID 18453538
4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole
CID 69291809
4-(triazol-1-ylmethyl)-2-[4-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]-1,3-oxazole
CID 11214858
N-[2-(triazol-1-yl)ethyl]-4-[[2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzenesulfonamide
CID 69292205
1-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butan-1-ol
CID 175956053
2-[[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methoxy]ethanol
CID 139970335
4-[[2-[(E)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzenesulfonamide
CID 131726505
1-[4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazole-2-carbaldehyde
CID 22259305
4-[[4-[2-(triazol-1-yl)ethylsulfinylmethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole
CID 69112073
4-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]benzaldehyde
CID 32563257
4-[[4-(4-pyridin-2-ylbutyl)phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
CID 139970287
2-[4-[[2-(2-phenylethenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethanol
CID 54126374

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde?
The IUPAC name of 4-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde (CID 86600560) is 4-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde.
What is the SMILES notation for 4-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde?
The canonical SMILES for 4-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde is O=Cc1ccc(OCc2coc(/C=C/c3ccc(S(=O)C(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 4-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde?
The InChIKey is IKQRYLUQKMFYDL-BJMVGYQFSA-N. The full InChI is InChI=1S/C20H14F3NO4S/c21-20(22,23)29(26)18-8-3-14(4-9-18)5-10-19-24-16(13-28-19)12-27-17-6-1-15(11-25)2-7-17/h1-11,13H,12H2/b10-5+.
What are the key properties of 4-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde?
4-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde has a molecular weight of 421.40 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde is sourced from PubChem (CID 86600560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).