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

C18H15BClF4NO — CID 10430063

IUPAC5-(4-chlorophenyl)-2-methyl-3-[(E)-2-phenylethenyl]-1,2-oxazol-2-ium tetrafluoroborate
SMILESC[n+]1oc(-c2ccc(Cl)cc2)cc1/C=C/c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C18H15ClNO.BF4/c1-20-17(12-7-14-5-3-2-4-6-14)13-18(21-20)15-8-10-16(19)11-9-15;2-1(3,4)5/h2-13H,1H3;/q+1;-1/b12-7+;
InChIKeyOOQRRDWXUVLMHC-RRAJOLSVSA-N
MW383.58 g/mol
LogP5.89
Rot. Bonds3

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

5-(4-chlorophenyl)-2-methyl-3-[(E)-2-phenylethenyl]-1,2-oxazol-2-ium tetrafluoroborate (PubChem CID 10430063) has the molecular formula C18H15BClF4NO and a molecular weight of 383.58 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-methyl-3-[(E)-2-phenylethenyl]-1,2-oxazol-2-ium tetrafluoroborate.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-methyl-3-[(E)-2-phenylethenyl]-1,2-oxazol-2-ium tetrafluoroborate
PubChem CID10430063
Molecular FormulaC18H15BClF4NO
Molecular Weight383.58 g/mol
Exact Mass383.09
IUPAC Name5-(4-chlorophenyl)-2-methyl-3-[(E)-2-phenylethenyl]-1,2-oxazol-2-ium tetrafluoroborate
SMILESC[n+]1oc(-c2ccc(Cl)cc2)cc1/C=C/c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C18H15ClNO.BF4/c1-20-17(12-7-14-5-3-2-4-6-14)13-18(21-20)15-8-10-16(19)11-9-15;2-1(3,4)5/h2-13H,1H3;/q+1;-1/b12-7+;
InChIKeyOOQRRDWXUVLMHC-RRAJOLSVSA-N
XLogP5.89
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.58
LogP ≤ 55.89
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
2-methyl-5-(4-methylphenyl)-3-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-2-ium tetrafluoroborate
CID 10429650
N,N-dimethyl-4-[(E)-2-(2-methyl-5-phenyl-1,2-oxazol-2-ium-3-yl)ethenyl]aniline tetrafluoroborate
CID 10430587
3-[(E)-2-(4-chlorophenyl)ethenyl]-5-(4-methoxyphenyl)-2-methyl-1,2-oxazol-2-ium
CID 11742494
5-(4-methoxyphenyl)-2-methyl-3-[2-(4-methylphenyl)ethenyl]-1,2-oxazol-2-ium
CID 4128385
5-chloro-1-methyl-3-phenyl-2,1-benzoxazol-1-ium tetrafluoroborate
CID 134908612
2-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]-1-benzofuran
CID 88836846
ethane;1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium
CID 142017607
1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium iodide
CID 12946925
4-chlorobenzenesulfonate;bis(1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium);iodide
CID 139077545
2,4-dichloro-1-(2-phenylethenyl)benzene
CID 66779322

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-methyl-3-[(E)-2-phenylethenyl]-1,2-oxazol-2-ium tetrafluoroborate?
The IUPAC name of 5-(4-chlorophenyl)-2-methyl-3-[(E)-2-phenylethenyl]-1,2-oxazol-2-ium tetrafluoroborate (CID 10430063) is 5-(4-chlorophenyl)-2-methyl-3-[(E)-2-phenylethenyl]-1,2-oxazol-2-ium tetrafluoroborate.
What is the SMILES notation for 5-(4-chlorophenyl)-2-methyl-3-[(E)-2-phenylethenyl]-1,2-oxazol-2-ium tetrafluoroborate?
The canonical SMILES for 5-(4-chlorophenyl)-2-methyl-3-[(E)-2-phenylethenyl]-1,2-oxazol-2-ium tetrafluoroborate is C[n+]1oc(-c2ccc(Cl)cc2)cc1/C=C/c1ccccc1.F[B-](F)(F)F.
What is the InChIKey of 5-(4-chlorophenyl)-2-methyl-3-[(E)-2-phenylethenyl]-1,2-oxazol-2-ium tetrafluoroborate?
The InChIKey is OOQRRDWXUVLMHC-RRAJOLSVSA-N. The full InChI is InChI=1S/C18H15ClNO.BF4/c1-20-17(12-7-14-5-3-2-4-6-14)13-18(21-20)15-8-10-16(19)11-9-15;2-1(3,4)5/h2-13H,1H3;/q+1;-1/b12-7+;.
What are the key properties of 5-(4-chlorophenyl)-2-methyl-3-[(E)-2-phenylethenyl]-1,2-oxazol-2-ium tetrafluoroborate?
5-(4-chlorophenyl)-2-methyl-3-[(E)-2-phenylethenyl]-1,2-oxazol-2-ium tetrafluoroborate has a molecular weight of 383.58 g/mol, XLogP of 5.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-methyl-3-[(E)-2-phenylethenyl]-1,2-oxazol-2-ium tetrafluoroborate is sourced from PubChem (CID 10430063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).