1-methoxyethyl 3-oxo-2-phenyl-3-(2,3,4,6-tetramethylphenyl)propaneperoxoate;oxophosphanium

C22H28O6P+ — CID 173245862

IUPAC1-methoxyethyl 3-oxo-2-phenyl-3-(2,3,4,6-tetramethylphenyl)propaneperoxoate;oxophosphanium
SMILESCOC(C)OOC(=O)C(C(=O)c1c(C)cc(C)c(C)c1C)c1ccccc1.O=[PH2+]
InChIInChI=1S/C22H26O5.H2OP/c1-13-12-14(2)19(16(4)15(13)3)21(23)20(18-10-8-7-9-11-18)22(24)27-26-17(5)25-6;1-2/h7-12,17,20H,1-6H3;2H2/q;+1
InChIKeyFBVTZNPQQJMZTC-UHFFFAOYSA-N
MW419.43 g/mol
LogP4.56
Rot. Bonds7

About 1-methoxyethyl 3-oxo-2-phenyl-3-(2,3,4,6-tetramethylphenyl)propaneperoxoate;oxophosphanium

1-methoxyethyl 3-oxo-2-phenyl-3-(2,3,4,6-tetramethylphenyl)propaneperoxoate;oxophosphanium (PubChem CID 173245862) has the molecular formula C22H28O6P+ and a molecular weight of 419.43 g/mol. Its IUPAC name is 1-methoxyethyl 3-oxo-2-phenyl-3-(2,3,4,6-tetramethylphenyl)propaneperoxoate;oxophosphanium.

Molecular Properties

Compound Name1-methoxyethyl 3-oxo-2-phenyl-3-(2,3,4,6-tetramethylphenyl)propaneperoxoate;oxophosphanium
PubChem CID173245862
Molecular FormulaC22H28O6P+
Molecular Weight419.43 g/mol
Exact Mass419.16
IUPAC Name1-methoxyethyl 3-oxo-2-phenyl-3-(2,3,4,6-tetramethylphenyl)propaneperoxoate;oxophosphanium
SMILESCOC(C)OOC(=O)C(C(=O)c1c(C)cc(C)c(C)c1C)c1ccccc1.O=[PH2+]
InChIInChI=1S/C22H26O5.H2OP/c1-13-12-14(2)19(16(4)15(13)3)21(23)20(18-10-8-7-9-11-18)22(24)27-26-17(5)25-6;1-2/h7-12,17,20H,1-6H3;2H2/q;+1
InChIKeyFBVTZNPQQJMZTC-UHFFFAOYSA-N
XLogP4.56
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methoxyethyl 3-oxo-2-phenyl-3-(2,3,4,6-tetramethylphenyl)propaneperoxoate;oxophosphanium?
The IUPAC name of 1-methoxyethyl 3-oxo-2-phenyl-3-(2,3,4,6-tetramethylphenyl)propaneperoxoate;oxophosphanium (CID 173245862) is 1-methoxyethyl 3-oxo-2-phenyl-3-(2,3,4,6-tetramethylphenyl)propaneperoxoate;oxophosphanium.
What is the SMILES notation for 1-methoxyethyl 3-oxo-2-phenyl-3-(2,3,4,6-tetramethylphenyl)propaneperoxoate;oxophosphanium?
The canonical SMILES for 1-methoxyethyl 3-oxo-2-phenyl-3-(2,3,4,6-tetramethylphenyl)propaneperoxoate;oxophosphanium is COC(C)OOC(=O)C(C(=O)c1c(C)cc(C)c(C)c1C)c1ccccc1.O=[PH2+].
What is the InChIKey of 1-methoxyethyl 3-oxo-2-phenyl-3-(2,3,4,6-tetramethylphenyl)propaneperoxoate;oxophosphanium?
The InChIKey is FBVTZNPQQJMZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O5.H2OP/c1-13-12-14(2)19(16(4)15(13)3)21(23)20(18-10-8-7-9-11-18)22(24)27-26-17(5)25-6;1-2/h7-12,17,20H,1-6H3;2H2/q;+1.
What are the key properties of 1-methoxyethyl 3-oxo-2-phenyl-3-(2,3,4,6-tetramethylphenyl)propaneperoxoate;oxophosphanium?
1-methoxyethyl 3-oxo-2-phenyl-3-(2,3,4,6-tetramethylphenyl)propaneperoxoate;oxophosphanium has a molecular weight of 419.43 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxyethyl 3-oxo-2-phenyl-3-(2,3,4,6-tetramethylphenyl)propaneperoxoate;oxophosphanium is sourced from PubChem (CID 173245862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).