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

C20H20BF4NO — CID 10429650

IUPAC2-methyl-5-(4-methylphenyl)-3-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-2-ium tetrafluoroborate
SMILESCc1ccc(/C=C/c2cc(-c3ccc(C)cc3)o[n+]2C)cc1.F[B-](F)(F)F
InChIInChI=1S/C20H20NO.BF4/c1-15-4-8-17(9-5-15)10-13-19-14-20(22-21(19)3)18-11-6-16(2)7-12-18;2-1(3,4)5/h4-14H,1-3H3;/q+1;-1/b13-10+;
InChIKeySNVBKEBOXNSLBH-RSGUCCNWSA-N
MW377.19 g/mol
LogP5.86
Rot. Bonds3

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

2-methyl-5-(4-methylphenyl)-3-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-2-ium tetrafluoroborate (PubChem CID 10429650) has the molecular formula C20H20BF4NO and a molecular weight of 377.19 g/mol. Its IUPAC name is 2-methyl-5-(4-methylphenyl)-3-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-2-ium tetrafluoroborate.

Molecular Properties

Compound Name2-methyl-5-(4-methylphenyl)-3-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-2-ium tetrafluoroborate
PubChem CID10429650
Molecular FormulaC20H20BF4NO
Molecular Weight377.19 g/mol
Exact Mass377.16
IUPAC Name2-methyl-5-(4-methylphenyl)-3-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-2-ium tetrafluoroborate
SMILESCc1ccc(/C=C/c2cc(-c3ccc(C)cc3)o[n+]2C)cc1.F[B-](F)(F)F
InChIInChI=1S/C20H20NO.BF4/c1-15-4-8-17(9-5-15)10-13-19-14-20(22-21(19)3)18-11-6-16(2)7-12-18;2-1(3,4)5/h4-14H,1-3H3;/q+1;-1/b13-10+;
InChIKeySNVBKEBOXNSLBH-RSGUCCNWSA-N
XLogP5.86
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.19
LogP ≤ 55.86
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-3-[2-(4-methylphenyl)ethenyl]-5-phenyl-1,2-oxazol-2-ium tetrafluoroborate
CID 73074873
5-(4-methoxyphenyl)-2-methyl-3-[2-(4-methylphenyl)ethenyl]-1,2-oxazol-2-ium
CID 4128385
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
N,N-dimethyl-4-[(E)-2-[2-methyl-5-(4-nitrophenyl)-1,2-oxazol-2-ium-3-yl]ethenyl]aniline tetrafluoroborate
CID 10455730
3-[(E)-2-(4-chlorophenyl)ethenyl]-5-(4-methoxyphenyl)-2-methyl-1,2-oxazol-2-ium
CID 11742494
ethane;1-methyl-4-[2-(4-methylphenyl)ethenyl]benzene
CID 91206086
ethane;1-methyl-4-[2-(4-methylphenyl)ethenyl]benzene
CID 90770914
trifluoro-[2-(4-methylphenyl)ethenyl]boranuide
CID 71433838
1-[(E)-2-[4-[4-[(E)-2-(3,5-dimethylphenyl)ethenyl]phenyl]phenyl]ethenyl]-3,5-dimethylbenzene
CID 158075827
4-[2-(4-methylphenyl)ethenyl]benzoic acid
CID 617184

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(4-methylphenyl)-3-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-2-ium tetrafluoroborate?
The IUPAC name of 2-methyl-5-(4-methylphenyl)-3-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-2-ium tetrafluoroborate (CID 10429650) is 2-methyl-5-(4-methylphenyl)-3-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-2-ium tetrafluoroborate.
What is the SMILES notation for 2-methyl-5-(4-methylphenyl)-3-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-2-ium tetrafluoroborate?
The canonical SMILES for 2-methyl-5-(4-methylphenyl)-3-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-2-ium tetrafluoroborate is Cc1ccc(/C=C/c2cc(-c3ccc(C)cc3)o[n+]2C)cc1.F[B-](F)(F)F.
What is the InChIKey of 2-methyl-5-(4-methylphenyl)-3-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-2-ium tetrafluoroborate?
The InChIKey is SNVBKEBOXNSLBH-RSGUCCNWSA-N. The full InChI is InChI=1S/C20H20NO.BF4/c1-15-4-8-17(9-5-15)10-13-19-14-20(22-21(19)3)18-11-6-16(2)7-12-18;2-1(3,4)5/h4-14H,1-3H3;/q+1;-1/b13-10+;.
What are the key properties of 2-methyl-5-(4-methylphenyl)-3-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-2-ium tetrafluoroborate?
2-methyl-5-(4-methylphenyl)-3-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-2-ium tetrafluoroborate has a molecular weight of 377.19 g/mol, XLogP of 5.86, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4-methylphenyl)-3-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-2-ium tetrafluoroborate is sourced from PubChem (CID 10429650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).