2-[2-[2-(4-methoxyphenyl)-2-oxoacetyl]oxyethenylperoxy]ethyl 2-(4-methoxyphenyl)-2-oxoacetate

C22H20O10 — CID 72660232

IUPAC2-[2-[2-(4-methoxyphenyl)-2-oxoacetyl]oxyethenylperoxy]ethyl 2-(4-methoxyphenyl)-2-oxoacetate
SMILESCOc1ccc(C(=O)C(=O)OC=COOCCOC(=O)C(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C22H20O10/c1-27-17-7-3-15(4-8-17)19(23)21(25)29-11-13-31-32-14-12-30-22(26)20(24)16-5-9-18(28-2)10-6-16/h3-11,13H,12,14H2,1-2H3
InChIKeyHJVHVLWKTZGGDI-UHFFFAOYSA-N
MW444.39 g/mol
LogP2.28
Rot. Bonds12

About 2-[2-[2-(4-methoxyphenyl)-2-oxoacetyl]oxyethenylperoxy]ethyl 2-(4-methoxyphenyl)-2-oxoacetate

2-[2-[2-(4-methoxyphenyl)-2-oxoacetyl]oxyethenylperoxy]ethyl 2-(4-methoxyphenyl)-2-oxoacetate (PubChem CID 72660232) has the molecular formula C22H20O10 and a molecular weight of 444.39 g/mol. Its IUPAC name is 2-[2-[2-(4-methoxyphenyl)-2-oxoacetyl]oxyethenylperoxy]ethyl 2-(4-methoxyphenyl)-2-oxoacetate.

Molecular Properties

Compound Name2-[2-[2-(4-methoxyphenyl)-2-oxoacetyl]oxyethenylperoxy]ethyl 2-(4-methoxyphenyl)-2-oxoacetate
PubChem CID72660232
Molecular FormulaC22H20O10
Molecular Weight444.39 g/mol
Exact Mass444.11
IUPAC Name2-[2-[2-(4-methoxyphenyl)-2-oxoacetyl]oxyethenylperoxy]ethyl 2-(4-methoxyphenyl)-2-oxoacetate
SMILESCOc1ccc(C(=O)C(=O)OC=COOCCOC(=O)C(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C22H20O10/c1-27-17-7-3-15(4-8-17)19(23)21(25)29-11-13-31-32-14-12-30-22(26)20(24)16-5-9-18(28-2)10-6-16/h3-11,13H,12,14H2,1-2H3
InChIKeyHJVHVLWKTZGGDI-UHFFFAOYSA-N
XLogP2.28
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-(4-methoxyphenyl)-2-oxoacetyl]oxyethylperoxy]ethenyl 2-methylprop-2-enoate
CID 72660242
[(Z)-2-[2-[2-(4-methoxyphenyl)-2-oxoacetyl]oxyethylperoxy]ethenyl] 2-methylprop-2-enoate
CID 89191635
[(Z)-2-[2-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]oxyethylperoxy]ethenyl] prop-2-enoate;ethene
CID 161360758
2-phenylethyl 2-(4-methoxyphenyl)-2-oxoacetate
CID 135066132
methyl 2-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]-2-oxoacetate
CID 54129750
2-[2-(4-methoxybenzoyl)oxyethoxy]ethyl 4-methoxybenzoate
CID 154279201
methyl 2-[4-(4-methoxyphenyl)phenyl]-2-oxoacetate
CID 125477773
2-[2-(4-methoxybenzoyl)oxyethoxy]ethyl 4-formylbenzoate
CID 130305051
2-ethoxyethenyl 4-methoxybenzoate
CID 123217452
2-[4-(4-methoxybenzoyl)phenoxy]ethyl prop-2-enoate
CID 67393291
ethyl (Z)-2,3-difluoro-4-(4-methoxyphenyl)-4-oxobut-2-enoate
CID 102175200
2-(4-methoxyphenyl)-N,N-dimethyl-2-oxoethanethioamide
CID 15272504

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-methoxyphenyl)-2-oxoacetyl]oxyethenylperoxy]ethyl 2-(4-methoxyphenyl)-2-oxoacetate?
The IUPAC name of 2-[2-[2-(4-methoxyphenyl)-2-oxoacetyl]oxyethenylperoxy]ethyl 2-(4-methoxyphenyl)-2-oxoacetate (CID 72660232) is 2-[2-[2-(4-methoxyphenyl)-2-oxoacetyl]oxyethenylperoxy]ethyl 2-(4-methoxyphenyl)-2-oxoacetate.
What is the SMILES notation for 2-[2-[2-(4-methoxyphenyl)-2-oxoacetyl]oxyethenylperoxy]ethyl 2-(4-methoxyphenyl)-2-oxoacetate?
The canonical SMILES for 2-[2-[2-(4-methoxyphenyl)-2-oxoacetyl]oxyethenylperoxy]ethyl 2-(4-methoxyphenyl)-2-oxoacetate is COc1ccc(C(=O)C(=O)OC=COOCCOC(=O)C(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[2-[2-(4-methoxyphenyl)-2-oxoacetyl]oxyethenylperoxy]ethyl 2-(4-methoxyphenyl)-2-oxoacetate?
The InChIKey is HJVHVLWKTZGGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O10/c1-27-17-7-3-15(4-8-17)19(23)21(25)29-11-13-31-32-14-12-30-22(26)20(24)16-5-9-18(28-2)10-6-16/h3-11,13H,12,14H2,1-2H3.
What are the key properties of 2-[2-[2-(4-methoxyphenyl)-2-oxoacetyl]oxyethenylperoxy]ethyl 2-(4-methoxyphenyl)-2-oxoacetate?
2-[2-[2-(4-methoxyphenyl)-2-oxoacetyl]oxyethenylperoxy]ethyl 2-(4-methoxyphenyl)-2-oxoacetate has a molecular weight of 444.39 g/mol, XLogP of 2.28, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-methoxyphenyl)-2-oxoacetyl]oxyethenylperoxy]ethyl 2-(4-methoxyphenyl)-2-oxoacetate is sourced from PubChem (CID 72660232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).