3-benzylidene-4-(4-methoxyphenyl)-1-oxido-2-[4-(trifluoromethyl)phenyl]-2H-azet-1-ium

C24H18F3NO2 — CID 134837347

IUPAC3-benzylidene-4-(4-methoxyphenyl)-1-oxido-2-[4-(trifluoromethyl)phenyl]-2H-azet-1-ium
SMILESCOc1ccc(C2=[N+]([O-])C(c3ccc(C(F)(F)F)cc3)C2=Cc2ccccc2)cc1
InChIInChI=1S/C24H18F3NO2/c1-30-20-13-9-18(10-14-20)23-21(15-16-5-3-2-4-6-16)22(28(23)29)17-7-11-19(12-8-17)24(25,26)27/h2-15,22H,1H3
InChIKeySNHCBIKMJJHNOM-UHFFFAOYSA-N
MW409.41 g/mol
LogP5.85
Rot. Bonds4

About 3-benzylidene-4-(4-methoxyphenyl)-1-oxido-2-[4-(trifluoromethyl)phenyl]-2H-azet-1-ium

3-benzylidene-4-(4-methoxyphenyl)-1-oxido-2-[4-(trifluoromethyl)phenyl]-2H-azet-1-ium (PubChem CID 134837347) has the molecular formula C24H18F3NO2 and a molecular weight of 409.41 g/mol. Its IUPAC name is 3-benzylidene-4-(4-methoxyphenyl)-1-oxido-2-[4-(trifluoromethyl)phenyl]-2H-azet-1-ium.

Molecular Properties

Compound Name3-benzylidene-4-(4-methoxyphenyl)-1-oxido-2-[4-(trifluoromethyl)phenyl]-2H-azet-1-ium
PubChem CID134837347
Molecular FormulaC24H18F3NO2
Molecular Weight409.41 g/mol
Exact Mass409.13
IUPAC Name3-benzylidene-4-(4-methoxyphenyl)-1-oxido-2-[4-(trifluoromethyl)phenyl]-2H-azet-1-ium
SMILESCOc1ccc(C2=[N+]([O-])C(c3ccc(C(F)(F)F)cc3)C2=Cc2ccccc2)cc1
InChIInChI=1S/C24H18F3NO2/c1-30-20-13-9-18(10-14-20)23-21(15-16-5-3-2-4-6-16)22(28(23)29)17-7-11-19(12-8-17)24(25,26)27/h2-15,22H,1H3
InChIKeySNHCBIKMJJHNOM-UHFFFAOYSA-N
XLogP5.85
TPSA35.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.41
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Benzylimidobis(p-methoxyphenyl)methane
CID 68233
N-[(4-methoxyphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]methanimine
CID 2737844
3-(4-Methoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
CID 134789522
N-[2-(4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)methanimine oxide
CID 44521138
(E)-4,4,4-trifluoro-N-methoxy-3-(4-methoxyphenyl)-N-methyl-1,1-diphenylbut-2-en-1-amine
CID 101424648
(3E)-4-(4-methoxyphenyl)-1-oxido-2-phenyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-2H-azet-1-ium
CID 102450650
N-[2-fluoro-2,2-bis(4-methoxyphenyl)-1-phenyl-ethylidene]-N-(2-phenylethyl)amine
CID 129765312
(3S,4R)-6-methoxy-1-(4-methoxyphenyl)-3,4-bis[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline
CID 138975136
2-Phenyl-4-(4-(trifluoromethoxy)phenyl)-4,5-dihydrooxazole
CID 146025934
N-[[3-(4-methylphenyl)-1-bicyclo[1.1.1]pentanyl]-[4-(trifluoromethoxy)phenyl]methyl]-1,1-diphenylmethanimine
CID 164682602
(3R,4S)-6-methoxy-1-(4-methoxyphenyl)-3,4-bis[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline
CID 176434358
3-(4-Methoxyphenyl)-1-methyl-3,4-dihydroisoquinoline
CID 102037145

Frequently Asked Questions

What is the IUPAC name of 3-benzylidene-4-(4-methoxyphenyl)-1-oxido-2-[4-(trifluoromethyl)phenyl]-2H-azet-1-ium?
The IUPAC name of 3-benzylidene-4-(4-methoxyphenyl)-1-oxido-2-[4-(trifluoromethyl)phenyl]-2H-azet-1-ium (CID 134837347) is 3-benzylidene-4-(4-methoxyphenyl)-1-oxido-2-[4-(trifluoromethyl)phenyl]-2H-azet-1-ium.
What is the SMILES notation for 3-benzylidene-4-(4-methoxyphenyl)-1-oxido-2-[4-(trifluoromethyl)phenyl]-2H-azet-1-ium?
The canonical SMILES for 3-benzylidene-4-(4-methoxyphenyl)-1-oxido-2-[4-(trifluoromethyl)phenyl]-2H-azet-1-ium is COc1ccc(C2=[N+]([O-])C(c3ccc(C(F)(F)F)cc3)C2=Cc2ccccc2)cc1.
What is the InChIKey of 3-benzylidene-4-(4-methoxyphenyl)-1-oxido-2-[4-(trifluoromethyl)phenyl]-2H-azet-1-ium?
The InChIKey is SNHCBIKMJJHNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO2/c1-30-20-13-9-18(10-14-20)23-21(15-16-5-3-2-4-6-16)22(28(23)29)17-7-11-19(12-8-17)24(25,26)27/h2-15,22H,1H3.
What are the key properties of 3-benzylidene-4-(4-methoxyphenyl)-1-oxido-2-[4-(trifluoromethyl)phenyl]-2H-azet-1-ium?
3-benzylidene-4-(4-methoxyphenyl)-1-oxido-2-[4-(trifluoromethyl)phenyl]-2H-azet-1-ium has a molecular weight of 409.41 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylidene-4-(4-methoxyphenyl)-1-oxido-2-[4-(trifluoromethyl)phenyl]-2H-azet-1-ium is sourced from PubChem (CID 134837347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).