(4-acetyloxyphenyl)-ethyl-diphenylphosphanium

C22H22O2P+ — CID 129074306

IUPAC(4-acetyloxyphenyl)-ethyl-diphenylphosphanium
SMILESCC[P+](c1ccccc1)(c1ccccc1)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C22H22O2P/c1-3-25(20-10-6-4-7-11-20,21-12-8-5-9-13-21)22-16-14-19(15-17-22)24-18(2)23/h4-17H,3H2,1-2H3/q+1
InChIKeyBRPDMYREDVWGPZ-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.93
Rot. Bonds5

About (4-acetyloxyphenyl)-ethyl-diphenylphosphanium

(4-acetyloxyphenyl)-ethyl-diphenylphosphanium (PubChem CID 129074306) has the molecular formula C22H22O2P+ and a molecular weight of 349.39 g/mol. Its IUPAC name is (4-acetyloxyphenyl)-ethyl-diphenylphosphanium.

Molecular Properties

Compound Name(4-acetyloxyphenyl)-ethyl-diphenylphosphanium
PubChem CID129074306
Molecular FormulaC22H22O2P+
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name(4-acetyloxyphenyl)-ethyl-diphenylphosphanium
SMILESCC[P+](c1ccccc1)(c1ccccc1)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C22H22O2P/c1-3-25(20-10-6-4-7-11-20,21-12-8-5-9-13-21)22-16-14-19(15-17-22)24-18(2)23/h4-17H,3H2,1-2H3/q+1
InChIKeyBRPDMYREDVWGPZ-UHFFFAOYSA-N
XLogP3.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-acetyloxyphenyl)methyl-triphenylphosphanium
CID 71340260
acetic acid;ethyl(triphenyl)phosphanium;phosphane;acetate
CID 173397747
phenyl acetate;hydroiodide
CID 172788123
ethyl(triphenyl)phosphanium;hexahydrofluoride
CID 174986237
azane;ethanol;mercury;phenyl acetate
CID 70517650
phenyl acetate;propan-1-ol
CID 70298210
sodium;hydride;phenyl acetate
CID 159991718
(4-acetyloxyphenyl) acetate;ethanamine
CID 160806185
lithium;hydride;phenyl acetate
CID 173276859
CID 172998208
CID 172998208
diphenyl carbonate;phenyl acetate
CID 90936233
phenoxybenzene;phenyl acetate
CID 159251324

Frequently Asked Questions

What is the IUPAC name of (4-acetyloxyphenyl)-ethyl-diphenylphosphanium?
The IUPAC name of (4-acetyloxyphenyl)-ethyl-diphenylphosphanium (CID 129074306) is (4-acetyloxyphenyl)-ethyl-diphenylphosphanium.
What is the SMILES notation for (4-acetyloxyphenyl)-ethyl-diphenylphosphanium?
The canonical SMILES for (4-acetyloxyphenyl)-ethyl-diphenylphosphanium is CC[P+](c1ccccc1)(c1ccccc1)c1ccc(OC(C)=O)cc1.
What is the InChIKey of (4-acetyloxyphenyl)-ethyl-diphenylphosphanium?
The InChIKey is BRPDMYREDVWGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O2P/c1-3-25(20-10-6-4-7-11-20,21-12-8-5-9-13-21)22-16-14-19(15-17-22)24-18(2)23/h4-17H,3H2,1-2H3/q+1.
What are the key properties of (4-acetyloxyphenyl)-ethyl-diphenylphosphanium?
(4-acetyloxyphenyl)-ethyl-diphenylphosphanium has a molecular weight of 349.39 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxyphenyl)-ethyl-diphenylphosphanium is sourced from PubChem (CID 129074306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).