[3-(4-bromo-2,6-dimethylphenyl)-4,5-dimethyl-2-phenyl-4H-1,3-oxazol-3-ium-5-yl] acetate tetrafluoroborate

C21H23BBrF4NO3 — CID 72695971

IUPAC[3-(4-bromo-2,6-dimethylphenyl)-4,5-dimethyl-2-phenyl-4H-1,3-oxazol-3-ium-5-yl] acetate tetrafluoroborate
SMILESCC(=O)OC1(C)OC(c2ccccc2)=[N+](c2c(C)cc(Br)cc2C)C1C.F[B-](F)(F)F
InChIInChI=1S/C21H23BrNO3.BF4/c1-13-11-18(22)12-14(2)19(13)23-15(3)21(5,25-16(4)24)26-20(23)17-9-7-6-8-10-17;2-1(3,4)5/h6-12,15H,1-5H3;/q+1;-1
InChIKeyIYSWIWNLQUPCMY-UHFFFAOYSA-N
MW504.13 g/mol
LogP6.15
Rot. Bonds3

About [3-(4-bromo-2,6-dimethylphenyl)-4,5-dimethyl-2-phenyl-4H-1,3-oxazol-3-ium-5-yl] acetate tetrafluoroborate

[3-(4-bromo-2,6-dimethylphenyl)-4,5-dimethyl-2-phenyl-4H-1,3-oxazol-3-ium-5-yl] acetate tetrafluoroborate (PubChem CID 72695971) has the molecular formula C21H23BBrF4NO3 and a molecular weight of 504.13 g/mol. Its IUPAC name is [3-(4-bromo-2,6-dimethylphenyl)-4,5-dimethyl-2-phenyl-4H-1,3-oxazol-3-ium-5-yl] acetate tetrafluoroborate.

Molecular Properties

Compound Name[3-(4-bromo-2,6-dimethylphenyl)-4,5-dimethyl-2-phenyl-4H-1,3-oxazol-3-ium-5-yl] acetate tetrafluoroborate
PubChem CID72695971
Molecular FormulaC21H23BBrF4NO3
Molecular Weight504.13 g/mol
Exact Mass503.09
IUPAC Name[3-(4-bromo-2,6-dimethylphenyl)-4,5-dimethyl-2-phenyl-4H-1,3-oxazol-3-ium-5-yl] acetate tetrafluoroborate
SMILESCC(=O)OC1(C)OC(c2ccccc2)=[N+](c2c(C)cc(Br)cc2C)C1C.F[B-](F)(F)F
InChIInChI=1S/C21H23BrNO3.BF4/c1-13-11-18(22)12-14(2)19(13)23-15(3)21(5,25-16(4)24)26-20(23)17-9-7-6-8-10-17;2-1(3,4)5/h6-12,15H,1-5H3;/q+1;-1
InChIKeyIYSWIWNLQUPCMY-UHFFFAOYSA-N
XLogP6.15
TPSA38.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.13
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(4-bromo-2,6-dimethylphenyl)-4,5-dimethyl-2-phenyl-4H-1,3-oxazol-3-ium-5-yl] acetate tetrafluoroborate?
The IUPAC name of [3-(4-bromo-2,6-dimethylphenyl)-4,5-dimethyl-2-phenyl-4H-1,3-oxazol-3-ium-5-yl] acetate tetrafluoroborate (CID 72695971) is [3-(4-bromo-2,6-dimethylphenyl)-4,5-dimethyl-2-phenyl-4H-1,3-oxazol-3-ium-5-yl] acetate tetrafluoroborate.
What is the SMILES notation for [3-(4-bromo-2,6-dimethylphenyl)-4,5-dimethyl-2-phenyl-4H-1,3-oxazol-3-ium-5-yl] acetate tetrafluoroborate?
The canonical SMILES for [3-(4-bromo-2,6-dimethylphenyl)-4,5-dimethyl-2-phenyl-4H-1,3-oxazol-3-ium-5-yl] acetate tetrafluoroborate is CC(=O)OC1(C)OC(c2ccccc2)=[N+](c2c(C)cc(Br)cc2C)C1C.F[B-](F)(F)F.
What is the InChIKey of [3-(4-bromo-2,6-dimethylphenyl)-4,5-dimethyl-2-phenyl-4H-1,3-oxazol-3-ium-5-yl] acetate tetrafluoroborate?
The InChIKey is IYSWIWNLQUPCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrNO3.BF4/c1-13-11-18(22)12-14(2)19(13)23-15(3)21(5,25-16(4)24)26-20(23)17-9-7-6-8-10-17;2-1(3,4)5/h6-12,15H,1-5H3;/q+1;-1.
What are the key properties of [3-(4-bromo-2,6-dimethylphenyl)-4,5-dimethyl-2-phenyl-4H-1,3-oxazol-3-ium-5-yl] acetate tetrafluoroborate?
[3-(4-bromo-2,6-dimethylphenyl)-4,5-dimethyl-2-phenyl-4H-1,3-oxazol-3-ium-5-yl] acetate tetrafluoroborate has a molecular weight of 504.13 g/mol, XLogP of 6.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromo-2,6-dimethylphenyl)-4,5-dimethyl-2-phenyl-4H-1,3-oxazol-3-ium-5-yl] acetate tetrafluoroborate is sourced from PubChem (CID 72695971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).