[4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]phenyl]boronic acid

C19H19BNO2+ — CID 102497187

IUPAC[4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]phenyl]boronic acid
SMILESCC[n+]1c(/C=C/c2ccc(B(O)O)cc2)ccc2ccccc21
InChIInChI=1S/C19H19BNO2/c1-2-21-18(14-10-16-5-3-4-6-19(16)21)13-9-15-7-11-17(12-8-15)20(22)23/h3-14,22-23H,2H2,1H3/q+1/b13-9+
InChIKeyIJCSTGCHHBRPJF-UKTHLTGXSA-N
MW304.18 g/mol
LogP2.00
Rot. Bonds4

About [4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]phenyl]boronic acid

[4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]phenyl]boronic acid (PubChem CID 102497187) has the molecular formula C19H19BNO2+ and a molecular weight of 304.18 g/mol. Its IUPAC name is [4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]phenyl]boronic acid
PubChem CID102497187
Molecular FormulaC19H19BNO2+
Molecular Weight304.18 g/mol
Exact Mass304.15
IUPAC Name[4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]phenyl]boronic acid
SMILESCC[n+]1c(/C=C/c2ccc(B(O)O)cc2)ccc2ccccc21
InChIInChI=1S/C19H19BNO2/c1-2-21-18(14-10-16-5-3-4-6-19(16)21)13-9-15-7-11-17(12-8-15)20(22)23/h3-14,22-23H,2H2,1H3/q+1/b13-9+
InChIKeyIJCSTGCHHBRPJF-UKTHLTGXSA-N
XLogP2.00
TPSA44.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.18
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzaldehyde
CID 54378783
1-ethyl-2-[(E)-2-(4-methylphenyl)ethenyl]quinolin-1-ium;hydroiodide
CID 126960352
4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzene-1,2-diol
CID 59595288
4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline chloride
CID 14251796
1-ethyl-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium
CID 86160184
1-ethyl-2-[(E)-2-(1,2,3,3-tetramethyl-2H-indol-5-yl)ethenyl]quinolin-1-ium
CID 6139447
N-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N-phenylacetamide
CID 555196
1-ethyl-2-[2-(2,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium iodide
CID 86160176
2-[2-(2,3-dimethylindolizin-1-yl)ethenyl]-1-ethylquinolin-1-ium
CID 91468063
3-[2-(2-phenylethenyl)quinolin-1-ium-1-yl]propane-1-sulfonic acid
CID 4548738
1-ethyl-N-(1-ethylpyridin-1-ium-4-yl)-2-[(E)-2-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]ethenyl]quinolin-1-ium-6-amine
CID 6067349
2-ethyl-1-[4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenyl]butan-1-one
CID 67731349

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]phenyl]boronic acid?
The IUPAC name of [4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]phenyl]boronic acid (CID 102497187) is [4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]phenyl]boronic acid?
The canonical SMILES for [4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]phenyl]boronic acid is CC[n+]1c(/C=C/c2ccc(B(O)O)cc2)ccc2ccccc21.
What is the InChIKey of [4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]phenyl]boronic acid?
The InChIKey is IJCSTGCHHBRPJF-UKTHLTGXSA-N. The full InChI is InChI=1S/C19H19BNO2/c1-2-21-18(14-10-16-5-3-4-6-19(16)21)13-9-15-7-11-17(12-8-15)20(22)23/h3-14,22-23H,2H2,1H3/q+1/b13-9+.
What are the key properties of [4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]phenyl]boronic acid?
[4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]phenyl]boronic acid has a molecular weight of 304.18 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]phenyl]boronic acid is sourced from PubChem (CID 102497187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).