(2-methoxy-2-oxo-1-phenylethyl)-triphenylphosphanium bromide

C27H24BrO2P — CID 19797774

IUPAC(2-methoxy-2-oxo-1-phenylethyl)-triphenylphosphanium bromide
SMILESCOC(=O)C(c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C27H24O2P.BrH/c1-29-27(28)26(22-14-6-2-7-15-22)30(23-16-8-3-9-17-23,24-18-10-4-11-19-24)25-20-12-5-13-21-25;/h2-21,26H,1H3;1H/q+1;/p-1
InChIKeyTZVKGGRNNIVWEB-UHFFFAOYSA-M
MW491.37 g/mol
LogP1.90
Rot. Bonds6

About (2-methoxy-2-oxo-1-phenylethyl)-triphenylphosphanium bromide

(2-methoxy-2-oxo-1-phenylethyl)-triphenylphosphanium bromide (PubChem CID 19797774) has the molecular formula C27H24BrO2P and a molecular weight of 491.37 g/mol. Its IUPAC name is (2-methoxy-2-oxo-1-phenylethyl)-triphenylphosphanium bromide.

Molecular Properties

Compound Name(2-methoxy-2-oxo-1-phenylethyl)-triphenylphosphanium bromide
PubChem CID19797774
Molecular FormulaC27H24BrO2P
Molecular Weight491.37 g/mol
Exact Mass490.07
IUPAC Name(2-methoxy-2-oxo-1-phenylethyl)-triphenylphosphanium bromide
SMILESCOC(=O)C(c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C27H24O2P.BrH/c1-29-27(28)26(22-14-6-2-7-15-22)30(23-16-8-3-9-17-23,24-18-10-4-11-19-24)25-20-12-5-13-21-25;/h2-21,26H,1H3;1H/q+1;/p-1
InChIKeyTZVKGGRNNIVWEB-UHFFFAOYSA-M
XLogP1.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.37
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

dimethyl 2-phenylpropanedioate;ethane
CID 91499304
(1-acetamido-2-methoxy-2-oxoethyl)-triphenylphosphanium
CID 11202417
[(1S)-2-methoxy-2-oxo-1-phenylethyl] 4-carbamoylbenzoate
CID 30929559
(1-benzamido-2-methoxy-2-oxoethyl)-triphenylphosphanium bromide
CID 11432604
(1-methoxy-1-oxooct-7-en-2-yl)-triphenylphosphanium
CID 101240763
methyl 2-deuterio-2-phenylpropanoate
CID 11984149
methyl 2-methyl-3,3-diphenylpropanoate
CID 14089584
[(1R)-2-methoxy-2-oxo-1-phenylethyl]azanium chloride
CID 10856539
methyl (2R,3R)-2,3-dibromo-3-phenylpropanoate
CID 6994239
methyl 2-phenylpropanoate;sulfuryl dichloride
CID 174591515
acetyl chloride;methyl (2R)-2-amino-2-phenylacetate;hydrochloride
CID 161383135
methyl 2-hydroxy-3-phenylbutanoate
CID 14023743

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-2-oxo-1-phenylethyl)-triphenylphosphanium bromide?
The IUPAC name of (2-methoxy-2-oxo-1-phenylethyl)-triphenylphosphanium bromide (CID 19797774) is (2-methoxy-2-oxo-1-phenylethyl)-triphenylphosphanium bromide.
What is the SMILES notation for (2-methoxy-2-oxo-1-phenylethyl)-triphenylphosphanium bromide?
The canonical SMILES for (2-methoxy-2-oxo-1-phenylethyl)-triphenylphosphanium bromide is COC(=O)C(c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of (2-methoxy-2-oxo-1-phenylethyl)-triphenylphosphanium bromide?
The InChIKey is TZVKGGRNNIVWEB-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H24O2P.BrH/c1-29-27(28)26(22-14-6-2-7-15-22)30(23-16-8-3-9-17-23,24-18-10-4-11-19-24)25-20-12-5-13-21-25;/h2-21,26H,1H3;1H/q+1;/p-1.
What are the key properties of (2-methoxy-2-oxo-1-phenylethyl)-triphenylphosphanium bromide?
(2-methoxy-2-oxo-1-phenylethyl)-triphenylphosphanium bromide has a molecular weight of 491.37 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-2-oxo-1-phenylethyl)-triphenylphosphanium bromide is sourced from PubChem (CID 19797774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).