(4-ethoxy-4-oxobutyl)-triphenylphosphanium bromide

C24H26BrO2P — CID 2773643

IUPAC(4-ethoxy-4-oxobutyl)-triphenylphosphanium bromide
SMILESCCOC(=O)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C24H26O2P.BrH/c1-2-26-24(25)19-12-20-27(21-13-6-3-7-14-21,22-15-8-4-9-16-22)23-17-10-5-11-18-23;/h3-11,13-18H,2,12,19-20H2,1H3;1H/q+1;/p-1
InChIKeyJPZMNVPVVYVXAD-UHFFFAOYSA-M
MW457.35 g/mol
LogP1.33
Rot. Bonds8

About (4-ethoxy-4-oxobutyl)-triphenylphosphanium bromide

(4-ethoxy-4-oxobutyl)-triphenylphosphanium bromide (PubChem CID 2773643) has the molecular formula C24H26BrO2P and a molecular weight of 457.35 g/mol. Its IUPAC name is (4-ethoxy-4-oxobutyl)-triphenylphosphanium bromide.

Molecular Properties

Compound Name(4-ethoxy-4-oxobutyl)-triphenylphosphanium bromide
PubChem CID2773643
Molecular FormulaC24H26BrO2P
Molecular Weight457.35 g/mol
Exact Mass456.09
IUPAC Name(4-ethoxy-4-oxobutyl)-triphenylphosphanium bromide
SMILESCCOC(=O)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C24H26O2P.BrH/c1-2-26-24(25)19-12-20-27(21-13-6-3-7-14-21,22-15-8-4-9-16-22)23-17-10-5-11-18-23;/h3-11,13-18H,2,12,19-20H2,1H3;1H/q+1;/p-1
InChIKeyJPZMNVPVVYVXAD-UHFFFAOYSA-M
XLogP1.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.35
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-4-oxobutyl)-triphenylphosphanium bromide?
The IUPAC name of (4-ethoxy-4-oxobutyl)-triphenylphosphanium bromide (CID 2773643) is (4-ethoxy-4-oxobutyl)-triphenylphosphanium bromide.
What is the SMILES notation for (4-ethoxy-4-oxobutyl)-triphenylphosphanium bromide?
The canonical SMILES for (4-ethoxy-4-oxobutyl)-triphenylphosphanium bromide is CCOC(=O)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of (4-ethoxy-4-oxobutyl)-triphenylphosphanium bromide?
The InChIKey is JPZMNVPVVYVXAD-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H26O2P.BrH/c1-2-26-24(25)19-12-20-27(21-13-6-3-7-14-21,22-15-8-4-9-16-22)23-17-10-5-11-18-23;/h3-11,13-18H,2,12,19-20H2,1H3;1H/q+1;/p-1.
What are the key properties of (4-ethoxy-4-oxobutyl)-triphenylphosphanium bromide?
(4-ethoxy-4-oxobutyl)-triphenylphosphanium bromide has a molecular weight of 457.35 g/mol, XLogP of 1.33, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-4-oxobutyl)-triphenylphosphanium bromide is sourced from PubChem (CID 2773643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).