[(E)-3-(4-benzoylphenoxy)-2-hydroxyprop-1-enyl]-trimethylazanium

C19H22NO3+ — CID 67392093

IUPAC[(E)-3-(4-benzoylphenoxy)-2-hydroxyprop-1-enyl]-trimethylazanium
SMILESC[N+](C)(C)/C=C(/O)COc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C19H21NO3/c1-20(2,3)13-17(21)14-23-18-11-9-16(10-12-18)19(22)15-7-5-4-6-8-15/h4-13H,14H2,1-3H3/p+1/b17-13+
InChIKeyLKBSEZRGGSUSRB-GHRIWEEISA-O
MW312.39 g/mol
LogP3.40
Rot. Bonds6

About [(E)-3-(4-benzoylphenoxy)-2-hydroxyprop-1-enyl]-trimethylazanium

[(E)-3-(4-benzoylphenoxy)-2-hydroxyprop-1-enyl]-trimethylazanium (PubChem CID 67392093) has the molecular formula C19H22NO3+ and a molecular weight of 312.39 g/mol. Its IUPAC name is [(E)-3-(4-benzoylphenoxy)-2-hydroxyprop-1-enyl]-trimethylazanium.

Molecular Properties

Compound Name[(E)-3-(4-benzoylphenoxy)-2-hydroxyprop-1-enyl]-trimethylazanium
PubChem CID67392093
Molecular FormulaC19H22NO3+
Molecular Weight312.39 g/mol
Exact Mass312.16
IUPAC Name[(E)-3-(4-benzoylphenoxy)-2-hydroxyprop-1-enyl]-trimethylazanium
SMILESC[N+](C)(C)/C=C(/O)COc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C19H21NO3/c1-20(2,3)13-17(21)14-23-18-11-9-16(10-12-18)19(22)15-7-5-4-6-8-15/h4-13H,14H2,1-3H3/p+1/b17-13+
InChIKeyLKBSEZRGGSUSRB-GHRIWEEISA-O
XLogP3.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[3-(4-benzoylphenoxy)-2-hydroxyprop-1-enyl]-trimethylazanium;2-propan-2-ylthioxanthen-9-one;chloride;hydrate
CID 159455197
ethenyl 2-(4-benzoylphenoxy)acetate
CID 154092320
CID 157442056
CID 157442056
2-(4-benzoylphenoxy)acetaldehyde
CID 62028951
[4-[4-(4-benzoylphenoxy)phenoxy]phenyl]-phenylmethanone
CID 14669951
[3-(4-benzoylphenoxy)-2-hydroxyprop-1-enyl]-trimethylazanium;2-(2-chlorophenyl)-1-[2-(2-chlorophenyl)-4,5-diphenylimidazol-2-yl]-4,5-diphenylimidazole;chloride;hydrate
CID 158641729
[4-[8-(4-benzoylphenoxy)octoxy]phenyl]-phenylmethanone
CID 134886756
1-(4-benzoylphenoxy)-3-methylpentan-2-one
CID 71182680
(4-benzoylphenyl) 2-[4-(4-methylphenoxy)phenoxy]acetate
CID 23828217
2-(4-benzoylphenoxy)-N-[(2-methylpropan-2-yl)oxy]acetamide
CID 75435846
[4-[[3,5-bis[(4-benzoylphenoxy)methyl]-2,4,6-trimethylphenyl]methoxy]phenyl]-phenylmethanone
CID 101243710
benzyl 2-(4-benzoylphenoxy)acetate
CID 7839644

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(4-benzoylphenoxy)-2-hydroxyprop-1-enyl]-trimethylazanium?
The IUPAC name of [(E)-3-(4-benzoylphenoxy)-2-hydroxyprop-1-enyl]-trimethylazanium (CID 67392093) is [(E)-3-(4-benzoylphenoxy)-2-hydroxyprop-1-enyl]-trimethylazanium.
What is the SMILES notation for [(E)-3-(4-benzoylphenoxy)-2-hydroxyprop-1-enyl]-trimethylazanium?
The canonical SMILES for [(E)-3-(4-benzoylphenoxy)-2-hydroxyprop-1-enyl]-trimethylazanium is C[N+](C)(C)/C=C(/O)COc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of [(E)-3-(4-benzoylphenoxy)-2-hydroxyprop-1-enyl]-trimethylazanium?
The InChIKey is LKBSEZRGGSUSRB-GHRIWEEISA-O. The full InChI is InChI=1S/C19H21NO3/c1-20(2,3)13-17(21)14-23-18-11-9-16(10-12-18)19(22)15-7-5-4-6-8-15/h4-13H,14H2,1-3H3/p+1/b17-13+.
What are the key properties of [(E)-3-(4-benzoylphenoxy)-2-hydroxyprop-1-enyl]-trimethylazanium?
[(E)-3-(4-benzoylphenoxy)-2-hydroxyprop-1-enyl]-trimethylazanium has a molecular weight of 312.39 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(4-benzoylphenoxy)-2-hydroxyprop-1-enyl]-trimethylazanium is sourced from PubChem (CID 67392093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).