(3-ethoxy-3-oxo-1-phenylpropyl)-triphenylphosphanium

C29H28O2P+ — CID 3492868

IUPAC(3-ethoxy-3-oxo-1-phenylpropyl)-triphenylphosphanium
SMILESCCOC(=O)CC(c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H28O2P/c1-2-31-29(30)23-28(24-15-7-3-8-16-24)32(25-17-9-4-10-18-25,26-19-11-5-12-20-26)27-21-13-6-14-22-27/h3-22,28H,2,23H2,1H3/q+1
InChIKeyBEDKAYNZIUSNPS-UHFFFAOYSA-N
MW439.52 g/mol
LogP5.68
Rot. Bonds8

About (3-ethoxy-3-oxo-1-phenylpropyl)-triphenylphosphanium

(3-ethoxy-3-oxo-1-phenylpropyl)-triphenylphosphanium (PubChem CID 3492868) has the molecular formula C29H28O2P+ and a molecular weight of 439.52 g/mol. Its IUPAC name is (3-ethoxy-3-oxo-1-phenylpropyl)-triphenylphosphanium.

Molecular Properties

Compound Name(3-ethoxy-3-oxo-1-phenylpropyl)-triphenylphosphanium
PubChem CID3492868
Molecular FormulaC29H28O2P+
Molecular Weight439.52 g/mol
Exact Mass439.18
IUPAC Name(3-ethoxy-3-oxo-1-phenylpropyl)-triphenylphosphanium
SMILESCCOC(=O)CC(c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H28O2P/c1-2-31-29(30)23-28(24-15-7-3-8-16-24)32(25-17-9-4-10-18-25,26-19-11-5-12-20-26)27-21-13-6-14-22-27/h3-22,28H,2,23H2,1H3/q+1
InChIKeyBEDKAYNZIUSNPS-UHFFFAOYSA-N
XLogP5.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.68
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

(4-ethoxy-4-oxobutan-2-yl)-triphenylphosphanium
CID 23228193
(2-carboxy-1-phenylethyl)-triphenylphosphanium bromide
CID 45048009
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
ethyl 4-fluoro-3-phenylbutanoate
CID 121436006
(3S)-5-ethoxy-5-oxo-3-phenylpentanoate
CID 71354440
ethyl (3R,5S)-3,5-dihydroxy-5-phenylpentanoate
CID 23239477
(2-ethoxy-2-oxoethyl)-triphenylphosphanium tetrafluoroborate
CID 12548333
ethyl 3-ethylsulfanyl-3-phenylpropanoate
CID 12663216
5-ethoxy-5-oxo-3-phenylpentanoate
CID 71341671
ethyl 3-(benzhydrylamino)-4-methylpentanoate
CID 23067229
ethyl 3-acetylsulfanyl-3-phenylpropanoate
CID 134294474
ethyl (3S)-3-phenyl-3-phenylsulfanylpropanoate
CID 11748151

Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-3-oxo-1-phenylpropyl)-triphenylphosphanium?
The IUPAC name of (3-ethoxy-3-oxo-1-phenylpropyl)-triphenylphosphanium (CID 3492868) is (3-ethoxy-3-oxo-1-phenylpropyl)-triphenylphosphanium.
What is the SMILES notation for (3-ethoxy-3-oxo-1-phenylpropyl)-triphenylphosphanium?
The canonical SMILES for (3-ethoxy-3-oxo-1-phenylpropyl)-triphenylphosphanium is CCOC(=O)CC(c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3-ethoxy-3-oxo-1-phenylpropyl)-triphenylphosphanium?
The InChIKey is BEDKAYNZIUSNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O2P/c1-2-31-29(30)23-28(24-15-7-3-8-16-24)32(25-17-9-4-10-18-25,26-19-11-5-12-20-26)27-21-13-6-14-22-27/h3-22,28H,2,23H2,1H3/q+1.
What are the key properties of (3-ethoxy-3-oxo-1-phenylpropyl)-triphenylphosphanium?
(3-ethoxy-3-oxo-1-phenylpropyl)-triphenylphosphanium has a molecular weight of 439.52 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-3-oxo-1-phenylpropyl)-triphenylphosphanium is sourced from PubChem (CID 3492868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).