(3-ethoxy-3-oxopropyl)-triphenylphosphanium bromide

C23H24BrO2P — CID 2773637

IUPAC(3-ethoxy-3-oxopropyl)-triphenylphosphanium bromide
SMILESCCOC(=O)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C23H24O2P.BrH/c1-2-25-23(24)18-19-26(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22;/h3-17H,2,18-19H2,1H3;1H/q+1;/p-1
InChIKeyANKBQEBRESYXDT-UHFFFAOYSA-M
MW443.32 g/mol
LogP0.94
Rot. Bonds7

About (3-ethoxy-3-oxopropyl)-triphenylphosphanium bromide

(3-ethoxy-3-oxopropyl)-triphenylphosphanium bromide (PubChem CID 2773637) has the molecular formula C23H24BrO2P and a molecular weight of 443.32 g/mol. Its IUPAC name is (3-ethoxy-3-oxopropyl)-triphenylphosphanium bromide.

Molecular Properties

Compound Name(3-ethoxy-3-oxopropyl)-triphenylphosphanium bromide
PubChem CID2773637
Molecular FormulaC23H24BrO2P
Molecular Weight443.32 g/mol
Exact Mass442.07
IUPAC Name(3-ethoxy-3-oxopropyl)-triphenylphosphanium bromide
SMILESCCOC(=O)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C23H24O2P.BrH/c1-2-25-23(24)18-19-26(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22;/h3-17H,2,18-19H2,1H3;1H/q+1;/p-1
InChIKeyANKBQEBRESYXDT-UHFFFAOYSA-M
XLogP0.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.32
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Fentin acetate
CID 16682804
Triphenylplumbyl acetate
CID 16682953
Acetic acid, 2-(triphenylphosphoranylidene)-, methyl ester
CID 17453
Acetic acid, 2-(triphenylphosphoranylidene)-, ethyl ester
CID 70670
Ethyl 2-(triphenylphosphoranylidene)propionate
CID 79792
3-(Triphenylphosphoranyl)propanoic acid
CID 61357
(Ethoxycarbonylmethyl)triphenylphosphonium bromide
CID 73731
Triphenylcarboxymethylphosphonium chloride
CID 202025
(4-Carboxybutyl)triphenylphosphonium bromide
CID 161236
(2-Methoxy-2-oxoethyl)triphenylphosphonium bromide
CID 494138
Ethyl 2-oxo-3-(triphenyl-lambda~5~-phosphanylidene)propanoate
CID 372288
2(3H)-Furanone, 3-(triphenylphosphoranylidene)-
CID 97111

Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-3-oxopropyl)-triphenylphosphanium bromide?
The IUPAC name of (3-ethoxy-3-oxopropyl)-triphenylphosphanium bromide (CID 2773637) is (3-ethoxy-3-oxopropyl)-triphenylphosphanium bromide.
What is the SMILES notation for (3-ethoxy-3-oxopropyl)-triphenylphosphanium bromide?
The canonical SMILES for (3-ethoxy-3-oxopropyl)-triphenylphosphanium bromide is CCOC(=O)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of (3-ethoxy-3-oxopropyl)-triphenylphosphanium bromide?
The InChIKey is ANKBQEBRESYXDT-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H24O2P.BrH/c1-2-25-23(24)18-19-26(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22;/h3-17H,2,18-19H2,1H3;1H/q+1;/p-1.
What are the key properties of (3-ethoxy-3-oxopropyl)-triphenylphosphanium bromide?
(3-ethoxy-3-oxopropyl)-triphenylphosphanium bromide has a molecular weight of 443.32 g/mol, XLogP of 0.94, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-3-oxopropyl)-triphenylphosphanium bromide is sourced from PubChem (CID 2773637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).