1,1,1-trifluoro-2-(4-methoxyphenyl)-3-(3-oxido-4,5-diphenylimidazol-3-ium-1-yl)propan-2-ol

C25H21F3N2O3 — CID 162536040

IUPAC1,1,1-trifluoro-2-(4-methoxyphenyl)-3-(3-oxido-4,5-diphenylimidazol-3-ium-1-yl)propan-2-ol
SMILESCOc1ccc(C(O)(Cn2c[n+]([O-])c(-c3ccccc3)c2-c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C25H21F3N2O3/c1-33-21-14-12-20(13-15-21)24(31,25(26,27)28)16-29-17-30(32)23(19-10-6-3-7-11-19)22(29)18-8-4-2-5-9-18/h2-15,17,31H,16H2,1H3
InChIKeyLWSGLZOWMGDUBV-UHFFFAOYSA-N
MW454.45 g/mol
LogP4.91
Rot. Bonds6

About 1,1,1-trifluoro-2-(4-methoxyphenyl)-3-(3-oxido-4,5-diphenylimidazol-3-ium-1-yl)propan-2-ol

1,1,1-trifluoro-2-(4-methoxyphenyl)-3-(3-oxido-4,5-diphenylimidazol-3-ium-1-yl)propan-2-ol (PubChem CID 162536040) has the molecular formula C25H21F3N2O3 and a molecular weight of 454.45 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(4-methoxyphenyl)-3-(3-oxido-4,5-diphenylimidazol-3-ium-1-yl)propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(4-methoxyphenyl)-3-(3-oxido-4,5-diphenylimidazol-3-ium-1-yl)propan-2-ol
PubChem CID162536040
Molecular FormulaC25H21F3N2O3
Molecular Weight454.45 g/mol
Exact Mass454.15
IUPAC Name1,1,1-trifluoro-2-(4-methoxyphenyl)-3-(3-oxido-4,5-diphenylimidazol-3-ium-1-yl)propan-2-ol
SMILESCOc1ccc(C(O)(Cn2c[n+]([O-])c(-c3ccccc3)c2-c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C25H21F3N2O3/c1-33-21-14-12-20(13-15-21)24(31,25(26,27)28)16-29-17-30(32)23(19-10-6-3-7-11-19)22(29)18-8-4-2-5-9-18/h2-15,17,31H,16H2,1H3
InChIKeyLWSGLZOWMGDUBV-UHFFFAOYSA-N
XLogP4.91
TPSA61.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-(4-methoxyphenyl)-3-(3-oxido-4,5-diphenylimidazol-3-ium-1-yl)propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-(4-methoxyphenyl)-3-(3-oxido-4,5-diphenylimidazol-3-ium-1-yl)propan-2-ol (CID 162536040) is 1,1,1-trifluoro-2-(4-methoxyphenyl)-3-(3-oxido-4,5-diphenylimidazol-3-ium-1-yl)propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-(4-methoxyphenyl)-3-(3-oxido-4,5-diphenylimidazol-3-ium-1-yl)propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-(4-methoxyphenyl)-3-(3-oxido-4,5-diphenylimidazol-3-ium-1-yl)propan-2-ol is COc1ccc(C(O)(Cn2c[n+]([O-])c(-c3ccccc3)c2-c2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1-trifluoro-2-(4-methoxyphenyl)-3-(3-oxido-4,5-diphenylimidazol-3-ium-1-yl)propan-2-ol?
The InChIKey is LWSGLZOWMGDUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O3/c1-33-21-14-12-20(13-15-21)24(31,25(26,27)28)16-29-17-30(32)23(19-10-6-3-7-11-19)22(29)18-8-4-2-5-9-18/h2-15,17,31H,16H2,1H3.
What are the key properties of 1,1,1-trifluoro-2-(4-methoxyphenyl)-3-(3-oxido-4,5-diphenylimidazol-3-ium-1-yl)propan-2-ol?
1,1,1-trifluoro-2-(4-methoxyphenyl)-3-(3-oxido-4,5-diphenylimidazol-3-ium-1-yl)propan-2-ol has a molecular weight of 454.45 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-(4-methoxyphenyl)-3-(3-oxido-4,5-diphenylimidazol-3-ium-1-yl)propan-2-ol is sourced from PubChem (CID 162536040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).