(4-benzoyloxyphenyl)-[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl]-dimethylazanium

C24H24NO4+ — CID 58225794

IUPAC(4-benzoyloxyphenyl)-[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl]-dimethylazanium
SMILESC[N+](C)(CC(=O)c1ccc(CO)cc1)c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C24H24NO4/c1-25(2,16-23(27)19-10-8-18(17-26)9-11-19)21-12-14-22(15-13-21)29-24(28)20-6-4-3-5-7-20/h3-15,26H,16-17H2,1-2H3/q+1
InChIKeyQNCSZJORBLJAQP-UHFFFAOYSA-N
MW390.46 g/mol
LogP3.85
Rot. Bonds7

About (4-benzoyloxyphenyl)-[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl]-dimethylazanium

(4-benzoyloxyphenyl)-[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl]-dimethylazanium (PubChem CID 58225794) has the molecular formula C24H24NO4+ and a molecular weight of 390.46 g/mol. Its IUPAC name is (4-benzoyloxyphenyl)-[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl]-dimethylazanium.

Molecular Properties

Compound Name(4-benzoyloxyphenyl)-[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl]-dimethylazanium
PubChem CID58225794
Molecular FormulaC24H24NO4+
Molecular Weight390.46 g/mol
Exact Mass390.17
IUPAC Name(4-benzoyloxyphenyl)-[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl]-dimethylazanium
SMILESC[N+](C)(CC(=O)c1ccc(CO)cc1)c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C24H24NO4/c1-25(2,16-23(27)19-10-8-18(17-26)9-11-19)21-12-14-22(15-13-21)29-24(28)20-6-4-3-5-7-20/h3-15,26H,16-17H2,1-2H3/q+1
InChIKeyQNCSZJORBLJAQP-UHFFFAOYSA-N
XLogP3.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-(hydroxymethyl)benzoyl]oxybenzoic acid
CID 89257139
bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
CID 4643274
(4-pentanoylphenyl) benzoate
CID 175812207
[4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate
CID 14669952
[3-(dimethylamino)phenyl] 4-(hydroxymethyl)benzoate
CID 118525315
phenyl 4-(chloromethyl)benzoate
CID 592795
2-methoxyethyl 4-benzoyloxybenzoate
CID 17162027
(4-fluorophenyl) 4-benzoyloxybenzoate
CID 20782791
propan-2-yl 4-benzoyloxybenzoate
CID 17160844
[4-(diethylcarbamoyl)phenyl] benzoate
CID 139836095
[2-(4-benzoyloxyphenyl)-2-oxoethyl] 2-methylbenzoate
CID 19645386
[4-(4-anilinoanilino)phenyl] benzoate
CID 19763264

Frequently Asked Questions

What is the IUPAC name of (4-benzoyloxyphenyl)-[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl]-dimethylazanium?
The IUPAC name of (4-benzoyloxyphenyl)-[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl]-dimethylazanium (CID 58225794) is (4-benzoyloxyphenyl)-[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl]-dimethylazanium.
What is the SMILES notation for (4-benzoyloxyphenyl)-[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl]-dimethylazanium?
The canonical SMILES for (4-benzoyloxyphenyl)-[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl]-dimethylazanium is C[N+](C)(CC(=O)c1ccc(CO)cc1)c1ccc(OC(=O)c2ccccc2)cc1.
What is the InChIKey of (4-benzoyloxyphenyl)-[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl]-dimethylazanium?
The InChIKey is QNCSZJORBLJAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24NO4/c1-25(2,16-23(27)19-10-8-18(17-26)9-11-19)21-12-14-22(15-13-21)29-24(28)20-6-4-3-5-7-20/h3-15,26H,16-17H2,1-2H3/q+1.
What are the key properties of (4-benzoyloxyphenyl)-[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl]-dimethylazanium?
(4-benzoyloxyphenyl)-[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl]-dimethylazanium has a molecular weight of 390.46 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoyloxyphenyl)-[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl]-dimethylazanium is sourced from PubChem (CID 58225794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).