2-(4-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-1,3-oxazol-3-ium-5-olate

C17H14FNO3 — CID 50901848

IUPAC2-(4-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-1,3-oxazol-3-ium-5-olate
SMILESCOc1ccc(-c2c([O-])oc(-c3ccc(F)cc3)[n+]2C)cc1
InChIInChI=1S/C17H14FNO3/c1-19-15(11-5-9-14(21-2)10-6-11)17(20)22-16(19)12-3-7-13(18)8-4-12/h3-10H,1-2H3
InChIKeyGSCGIAWIMWMNCW-UHFFFAOYSA-N
MW299.30 g/mol
LogP2.66
Rot. Bonds3

About 2-(4-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-1,3-oxazol-3-ium-5-olate

2-(4-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-1,3-oxazol-3-ium-5-olate (PubChem CID 50901848) has the molecular formula C17H14FNO3 and a molecular weight of 299.30 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-1,3-oxazol-3-ium-5-olate.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-1,3-oxazol-3-ium-5-olate
PubChem CID50901848
Molecular FormulaC17H14FNO3
Molecular Weight299.30 g/mol
Exact Mass299.10
IUPAC Name2-(4-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-1,3-oxazol-3-ium-5-olate
SMILESCOc1ccc(-c2c([O-])oc(-c3ccc(F)cc3)[n+]2C)cc1
InChIInChI=1S/C17H14FNO3/c1-19-15(11-5-9-14(21-2)10-6-11)17(20)22-16(19)12-3-7-13(18)8-4-12/h3-10H,1-2H3
InChIKeyGSCGIAWIMWMNCW-UHFFFAOYSA-N
XLogP2.66
TPSA49.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
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
2-(4-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-3-ium-5-thiolate
CID 50901856
4-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-methyl-1,3-thiazol-3-ium-5-thiolate
CID 50901858
2-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,6-dimethylpyridin-1-ium
CID 154594189
2-(4-fluorophenyl)-5-[4-(4-methoxyphenyl)phenyl]-1,3,4-oxadiazole
CID 102032251
difluoromethane;1-fluoro-4-methoxybenzene
CID 157211198
1,3-difluoro-5-(4-methoxyphenyl)benzene
CID 11499528
1,3-bis(4-fluorophenyl)-5-methoxybenzene
CID 137385203
3,4,5-tris(4-methoxyphenyl)-2-phenyl-1,3-oxazol-3-ium
CID 154596514
2-fluoro-1-(4-fluorophenyl)-4-methoxybenzene
CID 46312221
5,7-difluoro-2-(4-methoxyphenyl)-1,3-benzoxazole
CID 82233017

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-1,3-oxazol-3-ium-5-olate?
The IUPAC name of 2-(4-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-1,3-oxazol-3-ium-5-olate (CID 50901848) is 2-(4-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-1,3-oxazol-3-ium-5-olate.
What is the SMILES notation for 2-(4-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-1,3-oxazol-3-ium-5-olate?
The canonical SMILES for 2-(4-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-1,3-oxazol-3-ium-5-olate is COc1ccc(-c2c([O-])oc(-c3ccc(F)cc3)[n+]2C)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-1,3-oxazol-3-ium-5-olate?
The InChIKey is GSCGIAWIMWMNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO3/c1-19-15(11-5-9-14(21-2)10-6-11)17(20)22-16(19)12-3-7-13(18)8-4-12/h3-10H,1-2H3.
What are the key properties of 2-(4-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-1,3-oxazol-3-ium-5-olate?
2-(4-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-1,3-oxazol-3-ium-5-olate has a molecular weight of 299.30 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-1,3-oxazol-3-ium-5-olate is sourced from PubChem (CID 50901848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).