ethyl 2-(1-acetyloxy-2-oxo-2-phenylethyl)peroxy-2-phenylacetate

C20H20O7 — CID 175543472

IUPACethyl 2-(1-acetyloxy-2-oxo-2-phenylethyl)peroxy-2-phenylacetate
SMILESCCOC(=O)C(OOC(OC(C)=O)C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H20O7/c1-3-24-19(23)18(16-12-8-5-9-13-16)26-27-20(25-14(2)21)17(22)15-10-6-4-7-11-15/h4-13,18,20H,3H2,1-2H3
InChIKeyUQBAKGCDMGAWMK-UHFFFAOYSA-N
MW372.37 g/mol
LogP3.01
Rot. Bonds9

About ethyl 2-(1-acetyloxy-2-oxo-2-phenylethyl)peroxy-2-phenylacetate

ethyl 2-(1-acetyloxy-2-oxo-2-phenylethyl)peroxy-2-phenylacetate (PubChem CID 175543472) has the molecular formula C20H20O7 and a molecular weight of 372.37 g/mol. Its IUPAC name is ethyl 2-(1-acetyloxy-2-oxo-2-phenylethyl)peroxy-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-(1-acetyloxy-2-oxo-2-phenylethyl)peroxy-2-phenylacetate
PubChem CID175543472
Molecular FormulaC20H20O7
Molecular Weight372.37 g/mol
Exact Mass372.12
IUPAC Nameethyl 2-(1-acetyloxy-2-oxo-2-phenylethyl)peroxy-2-phenylacetate
SMILESCCOC(=O)C(OOC(OC(C)=O)C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H20O7/c1-3-24-19(23)18(16-12-8-5-9-13-16)26-27-20(25-14(2)21)17(22)15-10-6-4-7-11-15/h4-13,18,20H,3H2,1-2H3
InChIKeyUQBAKGCDMGAWMK-UHFFFAOYSA-N
XLogP3.01
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-[(1S)-2-ethoxy-2-oxo-1-phenylethoxy]-2-phenylacetate
CID 129391195
(2-oxo-1,2-diphenylethyl) acetate;1-phenylpropan-1-one
CID 174950193
ethyl 2-iodooxy-2-phenylacetate
CID 70900074
2-ethoxy-1,2-diphenylethanone;propane
CID 174923231
ethyl 2-(diethylcarbamoyloxy)-2-phenylacetate
CID 122517611
benzene;2,2-diethoxy-1-phenylethanone;hydrate
CID 174859350
ethyl 2-(2-formylphenoxy)-2-phenylacetate
CID 15741875
ethyl (2R)-2-fluoro-3-oxo-3-phenylpropanoate
CID 98056042
ethyl 2-benzoyl-4-oxopentanoate
CID 14689358
ethyl 2-methylsulfonyl-3-oxo-3-phenylpropanoate
CID 10707156
acetyl (2R)-2-acetyloxy-2-phenylacetate
CID 57080873
ethyl 2-(2-fluorophenoxy)-2-phenylacetate
CID 117059060

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-acetyloxy-2-oxo-2-phenylethyl)peroxy-2-phenylacetate?
The IUPAC name of ethyl 2-(1-acetyloxy-2-oxo-2-phenylethyl)peroxy-2-phenylacetate (CID 175543472) is ethyl 2-(1-acetyloxy-2-oxo-2-phenylethyl)peroxy-2-phenylacetate.
What is the SMILES notation for ethyl 2-(1-acetyloxy-2-oxo-2-phenylethyl)peroxy-2-phenylacetate?
The canonical SMILES for ethyl 2-(1-acetyloxy-2-oxo-2-phenylethyl)peroxy-2-phenylacetate is CCOC(=O)C(OOC(OC(C)=O)C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-(1-acetyloxy-2-oxo-2-phenylethyl)peroxy-2-phenylacetate?
The InChIKey is UQBAKGCDMGAWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O7/c1-3-24-19(23)18(16-12-8-5-9-13-16)26-27-20(25-14(2)21)17(22)15-10-6-4-7-11-15/h4-13,18,20H,3H2,1-2H3.
What are the key properties of ethyl 2-(1-acetyloxy-2-oxo-2-phenylethyl)peroxy-2-phenylacetate?
ethyl 2-(1-acetyloxy-2-oxo-2-phenylethyl)peroxy-2-phenylacetate has a molecular weight of 372.37 g/mol, XLogP of 3.01, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-acetyloxy-2-oxo-2-phenylethyl)peroxy-2-phenylacetate is sourced from PubChem (CID 175543472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).