(2-oxo-1,2-diphenylethyl) 4-diethoxyphosphorylbenzoate

C25H25O6P — CID 101163343

IUPAC(2-oxo-1,2-diphenylethyl) 4-diethoxyphosphorylbenzoate
SMILESCCOP(=O)(OCC)c1ccc(C(=O)OC(C(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H25O6P/c1-3-29-32(28,30-4-2)22-17-15-21(16-18-22)25(27)31-24(20-13-9-6-10-14-20)23(26)19-11-7-5-8-12-19/h5-18,24H,3-4H2,1-2H3
InChIKeyVYDQBPOPKZORFJ-UHFFFAOYSA-N
MW452.44 g/mol
LogP5.36
Rot. Bonds10

About (2-oxo-1,2-diphenylethyl) 4-diethoxyphosphorylbenzoate

(2-oxo-1,2-diphenylethyl) 4-diethoxyphosphorylbenzoate (PubChem CID 101163343) has the molecular formula C25H25O6P and a molecular weight of 452.44 g/mol. Its IUPAC name is (2-oxo-1,2-diphenylethyl) 4-diethoxyphosphorylbenzoate.

Molecular Properties

Compound Name(2-oxo-1,2-diphenylethyl) 4-diethoxyphosphorylbenzoate
PubChem CID101163343
Molecular FormulaC25H25O6P
Molecular Weight452.44 g/mol
Exact Mass452.14
IUPAC Name(2-oxo-1,2-diphenylethyl) 4-diethoxyphosphorylbenzoate
SMILESCCOP(=O)(OCC)c1ccc(C(=O)OC(C(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H25O6P/c1-3-29-32(28,30-4-2)22-17-15-21(16-18-22)25(27)31-24(20-13-9-6-10-14-20)23(26)19-11-7-5-8-12-19/h5-18,24H,3-4H2,1-2H3
InChIKeyVYDQBPOPKZORFJ-UHFFFAOYSA-N
XLogP5.36
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.44
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-2-oxo-1,2-diphenylethyl] 4-chlorobenzoate
CID 2360889
[(1S)-2-oxo-1,2-diphenylethyl] 4-(dimethylamino)benzoate
CID 1296728
[(1R)-2-oxo-1,2-diphenylethyl] 4-[(4-methylbenzoyl)amino]benzoate
CID 126189341
(2-oxo-1,2-diphenylethyl) 4-(trifluoromethoxy)benzoate
CID 4159962
(2-diethoxyphosphoryl-1-phenylethyl) benzoate
CID 56963886
[(1S)-2-oxo-1,2-diphenylethyl] 4-[(2-methoxyphenoxy)methyl]benzoate
CID 126186245
(2-oxo-1,2-diphenylethyl) 3,4-dihydroxybenzoate
CID 23738197
2-ethoxy-1,2-diphenylethanone;propane
CID 174923231
(2-oxo-1,2-diphenylethyl) 6-methylpyridine-3-carboxylate
CID 46552586
(2-oxo-1,2-diphenylethyl) 3,4-dimethoxybenzoate
CID 19132863
[(1R)-1-diethoxyphosphorylethyl] benzoate
CID 101479504
(2-oxo-1,2-diphenylethyl) 3,5-dimethoxybenzoate
CID 23855920

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1,2-diphenylethyl) 4-diethoxyphosphorylbenzoate?
The IUPAC name of (2-oxo-1,2-diphenylethyl) 4-diethoxyphosphorylbenzoate (CID 101163343) is (2-oxo-1,2-diphenylethyl) 4-diethoxyphosphorylbenzoate.
What is the SMILES notation for (2-oxo-1,2-diphenylethyl) 4-diethoxyphosphorylbenzoate?
The canonical SMILES for (2-oxo-1,2-diphenylethyl) 4-diethoxyphosphorylbenzoate is CCOP(=O)(OCC)c1ccc(C(=O)OC(C(=O)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (2-oxo-1,2-diphenylethyl) 4-diethoxyphosphorylbenzoate?
The InChIKey is VYDQBPOPKZORFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25O6P/c1-3-29-32(28,30-4-2)22-17-15-21(16-18-22)25(27)31-24(20-13-9-6-10-14-20)23(26)19-11-7-5-8-12-19/h5-18,24H,3-4H2,1-2H3.
What are the key properties of (2-oxo-1,2-diphenylethyl) 4-diethoxyphosphorylbenzoate?
(2-oxo-1,2-diphenylethyl) 4-diethoxyphosphorylbenzoate has a molecular weight of 452.44 g/mol, XLogP of 5.36, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1,2-diphenylethyl) 4-diethoxyphosphorylbenzoate is sourced from PubChem (CID 101163343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).