2,2,2-trifluoro-1-[5-hydroxy-2-(4-methoxyphenyl)-3-phenyl-1,3-oxazol-3-ium-4-yl]ethanone

C18H13F3NO4+ — CID 10882993

IUPAC2,2,2-trifluoro-1-[5-hydroxy-2-(4-methoxyphenyl)-3-phenyl-1,3-oxazol-3-ium-4-yl]ethanone
SMILESCOc1ccc(-c2oc(O)c(C(=O)C(F)(F)F)[n+]2-c2ccccc2)cc1
InChIInChI=1S/C18H12F3NO4/c1-25-13-9-7-11(8-10-13)16-22(12-5-3-2-4-6-12)14(17(24)26-16)15(23)18(19,20)21/h2-10H,1H3/p+1
InChIKeySFNOHXLBGGMDKM-UHFFFAOYSA-O
MW364.30 g/mol
LogP3.68
Rot. Bonds4

About 2,2,2-trifluoro-1-[5-hydroxy-2-(4-methoxyphenyl)-3-phenyl-1,3-oxazol-3-ium-4-yl]ethanone

2,2,2-trifluoro-1-[5-hydroxy-2-(4-methoxyphenyl)-3-phenyl-1,3-oxazol-3-ium-4-yl]ethanone (PubChem CID 10882993) has the molecular formula C18H13F3NO4+ and a molecular weight of 364.30 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[5-hydroxy-2-(4-methoxyphenyl)-3-phenyl-1,3-oxazol-3-ium-4-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[5-hydroxy-2-(4-methoxyphenyl)-3-phenyl-1,3-oxazol-3-ium-4-yl]ethanone
PubChem CID10882993
Molecular FormulaC18H13F3NO4+
Molecular Weight364.30 g/mol
Exact Mass364.08
IUPAC Name2,2,2-trifluoro-1-[5-hydroxy-2-(4-methoxyphenyl)-3-phenyl-1,3-oxazol-3-ium-4-yl]ethanone
SMILESCOc1ccc(-c2oc(O)c(C(=O)C(F)(F)F)[n+]2-c2ccccc2)cc1
InChIInChI=1S/C18H12F3NO4/c1-25-13-9-7-11(8-10-13)16-22(12-5-3-2-4-6-12)14(17(24)26-16)15(23)18(19,20)21/h2-10H,1H3/p+1
InChIKeySFNOHXLBGGMDKM-UHFFFAOYSA-O
XLogP3.68
TPSA63.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.30
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenyl)-3-[4-[2-(4-methoxyphenyl)-5-oxido-4-phenyl-1,3-oxazol-3-ium-3-yl]phenyl]-4-phenyl-1,3-oxazol-3-ium-5-olate
CID 177453116
3,4,5-tris(4-methoxyphenyl)-2-phenyl-1,3-oxazol-3-ium
CID 154596514
4-(4-methoxyphenyl)-3-[4-[4-(4-methoxyphenyl)-5-oxido-2-phenyl-1,3-oxazol-3-ium-3-yl]phenyl]-2-phenyl-1,3-oxazol-3-ium-5-olate
CID 177472028
anisole;2,2,2-trifluoroacetic acid
CID 66633105
2,2,2-trifluoro-1-(6-methoxynaphthalen-2-yl)ethanone
CID 24726833
1-[4,5-bis(4-methoxyphenyl)-1H-pyrrol-2-yl]-2,2,2-trifluoroethanone
CID 15572342
3,3,3-trifluoro-1-(4-methoxyphenyl)-2-phenylpropan-1-one
CID 54202264
1-benzyl-2,6-bis(4-methoxyphenyl)pyridin-1-ium-4-carboxylic acid
CID 3839323
2,2-difluoro-2-[4-(4-methoxyphenyl)phenyl]acetic acid
CID 22575053
1,1,1-trifluoro-3-(4-methoxyphenyl)-3-phenylpropan-2-one
CID 15893139
bis(4-methoxyphenyl)-phenylsulfanium;2,2,2-trifluoroacetate
CID 172778932
1-methoxy-4-phenylbenzene;4-(4-methoxyphenyl)phenol
CID 69347648

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[5-hydroxy-2-(4-methoxyphenyl)-3-phenyl-1,3-oxazol-3-ium-4-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[5-hydroxy-2-(4-methoxyphenyl)-3-phenyl-1,3-oxazol-3-ium-4-yl]ethanone (CID 10882993) is 2,2,2-trifluoro-1-[5-hydroxy-2-(4-methoxyphenyl)-3-phenyl-1,3-oxazol-3-ium-4-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[5-hydroxy-2-(4-methoxyphenyl)-3-phenyl-1,3-oxazol-3-ium-4-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[5-hydroxy-2-(4-methoxyphenyl)-3-phenyl-1,3-oxazol-3-ium-4-yl]ethanone is COc1ccc(-c2oc(O)c(C(=O)C(F)(F)F)[n+]2-c2ccccc2)cc1.
What is the InChIKey of 2,2,2-trifluoro-1-[5-hydroxy-2-(4-methoxyphenyl)-3-phenyl-1,3-oxazol-3-ium-4-yl]ethanone?
The InChIKey is SFNOHXLBGGMDKM-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H12F3NO4/c1-25-13-9-7-11(8-10-13)16-22(12-5-3-2-4-6-12)14(17(24)26-16)15(23)18(19,20)21/h2-10H,1H3/p+1.
What are the key properties of 2,2,2-trifluoro-1-[5-hydroxy-2-(4-methoxyphenyl)-3-phenyl-1,3-oxazol-3-ium-4-yl]ethanone?
2,2,2-trifluoro-1-[5-hydroxy-2-(4-methoxyphenyl)-3-phenyl-1,3-oxazol-3-ium-4-yl]ethanone has a molecular weight of 364.30 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[5-hydroxy-2-(4-methoxyphenyl)-3-phenyl-1,3-oxazol-3-ium-4-yl]ethanone is sourced from PubChem (CID 10882993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).