2-oxo-2-phenoxyacetate;bis(tetraphenylphosphanium);chloride

C56H45ClO4P2 — CID 160982735

IUPAC2-oxo-2-phenoxyacetate;bis(tetraphenylphosphanium);chloride
SMILESO=C([O-])C(=O)Oc1ccccc1.[Cl-].c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C24H20P.C8H6O4.ClH/c2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;9-7(10)8(11)12-6-4-2-1-3-5-6;/h2*1-20H;1-5H,(H,9,10);1H/q2*+1;;/p-2
InChIKeyQZDVDMHHCZOTER-UHFFFAOYSA-L
MW879.37 g/mol
LogP4.96
Rot. Bonds9

About 2-oxo-2-phenoxyacetate;bis(tetraphenylphosphanium);chloride

2-oxo-2-phenoxyacetate;bis(tetraphenylphosphanium);chloride (PubChem CID 160982735) has the molecular formula C56H45ClO4P2 and a molecular weight of 879.37 g/mol. Its IUPAC name is 2-oxo-2-phenoxyacetate;bis(tetraphenylphosphanium);chloride.

Molecular Properties

Compound Name2-oxo-2-phenoxyacetate;bis(tetraphenylphosphanium);chloride
PubChem CID160982735
Molecular FormulaC56H45ClO4P2
Molecular Weight879.37 g/mol
Exact Mass878.25
IUPAC Name2-oxo-2-phenoxyacetate;bis(tetraphenylphosphanium);chloride
SMILESO=C([O-])C(=O)Oc1ccccc1.[Cl-].c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C24H20P.C8H6O4.ClH/c2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;9-7(10)8(11)12-6-4-2-1-3-5-6;/h2*1-20H;1-5H,(H,9,10);1H/q2*+1;;/p-2
InChIKeyQZDVDMHHCZOTER-UHFFFAOYSA-L
XLogP4.96
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500879.37
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-oxo-2-phenoxyacetate;bis(tetraphenylphosphanium);chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diphenyl oxalate;ethane
CID 162013592
azanium phenyl carbonate
CID 21418846
disodium phenyl carbonate
CID 175143803
aluminum phenyl carbonate
CID 175478970
phenyl 2-phenoxyprop-2-enoate
CID 141223374
2-O-chloro 1-O-phenyl oxalate
CID 54251565
phenyl 2-oxo-3-phenylpropanoate
CID 57172801
phenyl 2-iodoprop-2-enoate
CID 71551534
phenyl 2,3-dioxobutanoate
CID 125499632
butanoate;tetraphenylphosphanium
CID 146567473
palladium;tetraphenylphosphanium
CID 76575044
hydrogen borate;bis(tetraphenylphosphanium)
CID 174383886

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-phenoxyacetate;bis(tetraphenylphosphanium);chloride?
The IUPAC name of 2-oxo-2-phenoxyacetate;bis(tetraphenylphosphanium);chloride (CID 160982735) is 2-oxo-2-phenoxyacetate;bis(tetraphenylphosphanium);chloride.
What is the SMILES notation for 2-oxo-2-phenoxyacetate;bis(tetraphenylphosphanium);chloride?
The canonical SMILES for 2-oxo-2-phenoxyacetate;bis(tetraphenylphosphanium);chloride is O=C([O-])C(=O)Oc1ccccc1.[Cl-].c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-oxo-2-phenoxyacetate;bis(tetraphenylphosphanium);chloride?
The InChIKey is QZDVDMHHCZOTER-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H20P.C8H6O4.ClH/c2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;9-7(10)8(11)12-6-4-2-1-3-5-6;/h2*1-20H;1-5H,(H,9,10);1H/q2*+1;;/p-2.
What are the key properties of 2-oxo-2-phenoxyacetate;bis(tetraphenylphosphanium);chloride?
2-oxo-2-phenoxyacetate;bis(tetraphenylphosphanium);chloride has a molecular weight of 879.37 g/mol, XLogP of 4.96, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-phenoxyacetate;bis(tetraphenylphosphanium);chloride is sourced from PubChem (CID 160982735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).