(3-ethoxy-2,3-dioxopropyl)-triphenylphosphanium bromide

C23H22BrO3P — CID 2773638

IUPAC(3-ethoxy-2,3-dioxopropyl)-triphenylphosphanium bromide
SMILESCCOC(=O)C(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C23H22O3P.BrH/c1-2-26-23(25)22(24)18-27(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;/h3-17H,2,18H2,1H3;1H/q+1;/p-1
InChIKeyTUZRJQQGIDMOIG-UHFFFAOYSA-M
MW457.30 g/mol
LogP0.12
Rot. Bonds7

About (3-ethoxy-2,3-dioxopropyl)-triphenylphosphanium bromide

(3-ethoxy-2,3-dioxopropyl)-triphenylphosphanium bromide (PubChem CID 2773638) has the molecular formula C23H22BrO3P and a molecular weight of 457.30 g/mol. Its IUPAC name is (3-ethoxy-2,3-dioxopropyl)-triphenylphosphanium bromide.

Molecular Properties

Compound Name(3-ethoxy-2,3-dioxopropyl)-triphenylphosphanium bromide
PubChem CID2773638
Molecular FormulaC23H22BrO3P
Molecular Weight457.30 g/mol
Exact Mass456.05
IUPAC Name(3-ethoxy-2,3-dioxopropyl)-triphenylphosphanium bromide
SMILESCCOC(=O)C(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C23H22O3P.BrH/c1-2-26-23(25)22(24)18-27(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;/h3-17H,2,18H2,1H3;1H/q+1;/p-1
InChIKeyTUZRJQQGIDMOIG-UHFFFAOYSA-M
XLogP0.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.30
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (3-ethoxy-2,3-dioxopropyl)-triphenylphosphanium bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-ethoxy-2-methoxyimino-3-oxopropyl)-triphenylphosphanium
CID 53396364
(2-ethoxy-2-oxoethyl)-triphenylphosphanium tetrafluoroborate
CID 12548333
(8-ethoxy-8-oxooctyl)-triphenylphosphanium bromide
CID 20534497
[2-(methoxymethoxy)-2-oxoethyl]-triphenylphosphanium
CID 23119083
(3,3-dimethyl-2-oxobutyl)-triphenylphosphanium bromide
CID 19850748
2-oxopentyl(triphenyl)phosphanium
CID 20542903
(4-ethoxy-4-oxobutan-2-yl)-triphenylphosphanium
CID 23228193
2-methoxycarbonylprop-2-enyl(triphenyl)phosphanium
CID 58085087
(6-ethoxy-6-oxohexyl)-triphenylphosphanium
CID 10345272
(2-oxo-3-triphenylphosphaniumylpropyl)-triphenylphosphanium;dihydrobromide
CID 126957206
ethyl 2-oxo-2-phenylacetate
CID 15349
(4-ethoxycarbonylphenyl)methyl-triphenylphosphanium
CID 4073110

Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-2,3-dioxopropyl)-triphenylphosphanium bromide?
The IUPAC name of (3-ethoxy-2,3-dioxopropyl)-triphenylphosphanium bromide (CID 2773638) is (3-ethoxy-2,3-dioxopropyl)-triphenylphosphanium bromide.
What is the SMILES notation for (3-ethoxy-2,3-dioxopropyl)-triphenylphosphanium bromide?
The canonical SMILES for (3-ethoxy-2,3-dioxopropyl)-triphenylphosphanium bromide is CCOC(=O)C(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of (3-ethoxy-2,3-dioxopropyl)-triphenylphosphanium bromide?
The InChIKey is TUZRJQQGIDMOIG-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H22O3P.BrH/c1-2-26-23(25)22(24)18-27(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;/h3-17H,2,18H2,1H3;1H/q+1;/p-1.
What are the key properties of (3-ethoxy-2,3-dioxopropyl)-triphenylphosphanium bromide?
(3-ethoxy-2,3-dioxopropyl)-triphenylphosphanium bromide has a molecular weight of 457.30 g/mol, XLogP of 0.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-2,3-dioxopropyl)-triphenylphosphanium bromide is sourced from PubChem (CID 2773638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).