2-methyl-3-[2-(4-methylphenyl)ethenyl]-5-phenyl-1,2-oxazol-2-ium tetrafluoroborate

C19H18BF4NO — CID 73074873

IUPAC2-methyl-3-[2-(4-methylphenyl)ethenyl]-5-phenyl-1,2-oxazol-2-ium tetrafluoroborate
SMILESCc1ccc(C=Cc2cc(-c3ccccc3)o[n+]2C)cc1.F[B-](F)(F)F
InChIInChI=1S/C19H18NO.BF4/c1-15-8-10-16(11-9-15)12-13-18-14-19(21-20(18)2)17-6-4-3-5-7-17;2-1(3,4)5/h3-14H,1-2H3;/q+1;-1
InChIKeyVOLTZUFWMSNZCJ-UHFFFAOYSA-N
MW363.16 g/mol
LogP5.55
Rot. Bonds3

About 2-methyl-3-[2-(4-methylphenyl)ethenyl]-5-phenyl-1,2-oxazol-2-ium tetrafluoroborate

2-methyl-3-[2-(4-methylphenyl)ethenyl]-5-phenyl-1,2-oxazol-2-ium tetrafluoroborate (PubChem CID 73074873) has the molecular formula C19H18BF4NO and a molecular weight of 363.16 g/mol. Its IUPAC name is 2-methyl-3-[2-(4-methylphenyl)ethenyl]-5-phenyl-1,2-oxazol-2-ium tetrafluoroborate.

Molecular Properties

Compound Name2-methyl-3-[2-(4-methylphenyl)ethenyl]-5-phenyl-1,2-oxazol-2-ium tetrafluoroborate
PubChem CID73074873
Molecular FormulaC19H18BF4NO
Molecular Weight363.16 g/mol
Exact Mass363.14
IUPAC Name2-methyl-3-[2-(4-methylphenyl)ethenyl]-5-phenyl-1,2-oxazol-2-ium tetrafluoroborate
SMILESCc1ccc(C=Cc2cc(-c3ccccc3)o[n+]2C)cc1.F[B-](F)(F)F
InChIInChI=1S/C19H18NO.BF4/c1-15-8-10-16(11-9-15)12-13-18-14-19(21-20(18)2)17-6-4-3-5-7-17;2-1(3,4)5/h3-14H,1-2H3;/q+1;-1
InChIKeyVOLTZUFWMSNZCJ-UHFFFAOYSA-N
XLogP5.55
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.16
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-[(E)-2-(4-methylphenyl)ethenyl]-5-phenyl-1,2-oxazol-2-ium tetrafluoroborate
CID 11726195
2-methyl-5-(4-methylphenyl)-3-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-2-ium tetrafluoroborate
CID 10429650
5-(4-chlorophenyl)-2-methyl-3-[(E)-2-phenylethenyl]-1,2-oxazol-2-ium tetrafluoroborate
CID 10430063
N,N-dimethyl-4-[(E)-2-(2-methyl-5-phenyl-1,2-oxazol-2-ium-3-yl)ethenyl]aniline tetrafluoroborate
CID 10430587
5-(4-methoxyphenyl)-2-methyl-3-[2-(4-methylphenyl)ethenyl]-1,2-oxazol-2-ium
CID 4128385
N,N-dimethyl-4-[(E)-2-[2-methyl-5-(4-nitrophenyl)-1,2-oxazol-2-ium-3-yl]ethenyl]aniline
CID 10455731
methane;1-methyl-4-[(E)-2-phenylethenyl]benzene
CID 144677664
1-(4-methylphenyl)-2-[2-(4-nitrophenyl)ethenyl]-4,6-diphenylpyridin-1-ium tetrafluoroborate
CID 73183879
(Z)-3-(4-methylphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 12643319
ethane;1-methyl-4-[2-(4-methylphenyl)ethenyl]benzene
CID 91206086
ethane;1-methyl-4-[2-(4-methylphenyl)ethenyl]benzene
CID 90770914
4-methylbenzenesulfonate;3-methyl-5-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazol-3-ium
CID 134907946

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-(4-methylphenyl)ethenyl]-5-phenyl-1,2-oxazol-2-ium tetrafluoroborate?
The IUPAC name of 2-methyl-3-[2-(4-methylphenyl)ethenyl]-5-phenyl-1,2-oxazol-2-ium tetrafluoroborate (CID 73074873) is 2-methyl-3-[2-(4-methylphenyl)ethenyl]-5-phenyl-1,2-oxazol-2-ium tetrafluoroborate.
What is the SMILES notation for 2-methyl-3-[2-(4-methylphenyl)ethenyl]-5-phenyl-1,2-oxazol-2-ium tetrafluoroborate?
The canonical SMILES for 2-methyl-3-[2-(4-methylphenyl)ethenyl]-5-phenyl-1,2-oxazol-2-ium tetrafluoroborate is Cc1ccc(C=Cc2cc(-c3ccccc3)o[n+]2C)cc1.F[B-](F)(F)F.
What is the InChIKey of 2-methyl-3-[2-(4-methylphenyl)ethenyl]-5-phenyl-1,2-oxazol-2-ium tetrafluoroborate?
The InChIKey is VOLTZUFWMSNZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18NO.BF4/c1-15-8-10-16(11-9-15)12-13-18-14-19(21-20(18)2)17-6-4-3-5-7-17;2-1(3,4)5/h3-14H,1-2H3;/q+1;-1.
What are the key properties of 2-methyl-3-[2-(4-methylphenyl)ethenyl]-5-phenyl-1,2-oxazol-2-ium tetrafluoroborate?
2-methyl-3-[2-(4-methylphenyl)ethenyl]-5-phenyl-1,2-oxazol-2-ium tetrafluoroborate has a molecular weight of 363.16 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(4-methylphenyl)ethenyl]-5-phenyl-1,2-oxazol-2-ium tetrafluoroborate is sourced from PubChem (CID 73074873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).