[3-(2-methoxy-2-oxoethyl)phenyl]methyl-triphenylphosphanium bromide

C28H26BrO2P — CID 88721522

IUPAC[3-(2-methoxy-2-oxoethyl)phenyl]methyl-triphenylphosphanium bromide
SMILESCOC(=O)Cc1cccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.[Br-]
InChIInChI=1S/C28H26O2P.BrH/c1-30-28(29)21-23-12-11-13-24(20-23)22-31(25-14-5-2-6-15-25,26-16-7-3-8-17-26)27-18-9-4-10-19-27;/h2-20H,21-22H2,1H3;1H/q+1;/p-1
InChIKeyNZRLGXZIWGNJMG-UHFFFAOYSA-M
MW505.39 g/mol
LogP1.90
Rot. Bonds7

About [3-(2-methoxy-2-oxoethyl)phenyl]methyl-triphenylphosphanium bromide

[3-(2-methoxy-2-oxoethyl)phenyl]methyl-triphenylphosphanium bromide (PubChem CID 88721522) has the molecular formula C28H26BrO2P and a molecular weight of 505.39 g/mol. Its IUPAC name is [3-(2-methoxy-2-oxoethyl)phenyl]methyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name[3-(2-methoxy-2-oxoethyl)phenyl]methyl-triphenylphosphanium bromide
PubChem CID88721522
Molecular FormulaC28H26BrO2P
Molecular Weight505.39 g/mol
Exact Mass504.09
IUPAC Name[3-(2-methoxy-2-oxoethyl)phenyl]methyl-triphenylphosphanium bromide
SMILESCOC(=O)Cc1cccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.[Br-]
InChIInChI=1S/C28H26O2P.BrH/c1-30-28(29)21-23-12-11-13-24(20-23)22-31(25-14-5-2-6-15-25,26-16-7-3-8-17-26)27-18-9-4-10-19-27;/h2-20H,21-22H2,1H3;1H/q+1;/p-1
InChIKeyNZRLGXZIWGNJMG-UHFFFAOYSA-M
XLogP1.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.39
LogP ≤ 51.90
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

[3-(methoxymethyl)phenyl]methyl-triphenylphosphanium bromide
CID 45043532
CID 172801156
CID 172801156
2-[3-(2-methoxy-2-oxoethyl)phenyl]ethanethioic S-acid
CID 87853811
methyl 2-[3-(methoxymethyl)phenyl]acetate
CID 131730198
methyl 2-[3-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]phenyl]acetate
CID 46938717
methyl 2-(3-propylphenyl)acetate
CID 89333992
methyl 2-[3-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]phenyl]acetate;hydrochloride
CID 46938908
carbon dioxide;methyl 2-phenylacetate
CID 159198536
methyl 2-(3-ethylphenyl)acetate;zinc;hydroiodide
CID 87916986
formamide;methyl 2-(3-phenylphenyl)acetate
CID 169199106
(3-methoxycarbonylphenyl)methyl-triphenylphosphanium;methyl 3-(bromomethyl)benzoate;triphenylphosphane;bromide
CID 165028845
methyl 2-[3-(methylsulfinylmethyl)phenyl]acetate
CID 144641102

Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxy-2-oxoethyl)phenyl]methyl-triphenylphosphanium bromide?
The IUPAC name of [3-(2-methoxy-2-oxoethyl)phenyl]methyl-triphenylphosphanium bromide (CID 88721522) is [3-(2-methoxy-2-oxoethyl)phenyl]methyl-triphenylphosphanium bromide.
What is the SMILES notation for [3-(2-methoxy-2-oxoethyl)phenyl]methyl-triphenylphosphanium bromide?
The canonical SMILES for [3-(2-methoxy-2-oxoethyl)phenyl]methyl-triphenylphosphanium bromide is COC(=O)Cc1cccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.[Br-].
What is the InChIKey of [3-(2-methoxy-2-oxoethyl)phenyl]methyl-triphenylphosphanium bromide?
The InChIKey is NZRLGXZIWGNJMG-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H26O2P.BrH/c1-30-28(29)21-23-12-11-13-24(20-23)22-31(25-14-5-2-6-15-25,26-16-7-3-8-17-26)27-18-9-4-10-19-27;/h2-20H,21-22H2,1H3;1H/q+1;/p-1.
What are the key properties of [3-(2-methoxy-2-oxoethyl)phenyl]methyl-triphenylphosphanium bromide?
[3-(2-methoxy-2-oxoethyl)phenyl]methyl-triphenylphosphanium bromide has a molecular weight of 505.39 g/mol, XLogP of 1.90, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methoxy-2-oxoethyl)phenyl]methyl-triphenylphosphanium bromide is sourced from PubChem (CID 88721522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).