dibenzyl benzylperoxymethyl phosphate

C22H23O6P — CID 138564478

IUPACdibenzyl benzylperoxymethyl phosphate
SMILESO=P(OCOOCc1ccccc1)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C22H23O6P/c23-29(26-17-21-12-6-2-7-13-21,27-18-22-14-8-3-9-15-22)28-19-25-24-16-20-10-4-1-5-11-20/h1-15H,16-19H2
InChIKeyMEDLDWPUABWRMU-UHFFFAOYSA-N
MW414.39 g/mol
LogP5.65
Rot. Bonds12

About dibenzyl benzylperoxymethyl phosphate

dibenzyl benzylperoxymethyl phosphate (PubChem CID 138564478) has the molecular formula C22H23O6P and a molecular weight of 414.39 g/mol. Its IUPAC name is dibenzyl benzylperoxymethyl phosphate.

Molecular Properties

Compound Namedibenzyl benzylperoxymethyl phosphate
PubChem CID138564478
Molecular FormulaC22H23O6P
Molecular Weight414.39 g/mol
Exact Mass414.12
IUPAC Namedibenzyl benzylperoxymethyl phosphate
SMILESO=P(OCOOCc1ccccc1)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C22H23O6P/c23-29(26-17-21-12-6-2-7-13-21,27-18-22-14-8-3-9-15-22)28-19-25-24-16-20-10-4-1-5-11-20/h1-15H,16-19H2
InChIKeyMEDLDWPUABWRMU-UHFFFAOYSA-N
XLogP5.65
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.39
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Related Compounds

dibenzyl chloromethyl phosphate;ethane
CID 144742868
dibenzyl 3-hydroxypropyl phosphate
CID 86064803
benzyl bis(2-phenoxyethyl) phosphate
CID 159104458
benzyl bis(ethenyl) phosphate
CID 141056267
[fluoro(phenylmethoxy)phosphoryl]oxymethylbenzene
CID 14175848
bis(phenylmethoxy)phosphorylboranuide
CID 157313450
benzyl bis(2,3-dihydroxypropyl) phosphate
CID 71386404
benzyl ethyl methyl phosphate
CID 152677778
dibenzyl hydrogen phosphate;silver
CID 85301331
dibenzyl (2-hydroxy-3-phenylmethoxypropyl) phosphate
CID 11487549
[hydroxy(phenylmethoxy)phosphoryl]phosphonic acid
CID 87473581
dibenzyl [hydroxy(phenylmethoxy)methyl] phosphate
CID 167070961

Frequently Asked Questions

What is the IUPAC name of dibenzyl benzylperoxymethyl phosphate?
The IUPAC name of dibenzyl benzylperoxymethyl phosphate (CID 138564478) is dibenzyl benzylperoxymethyl phosphate.
What is the SMILES notation for dibenzyl benzylperoxymethyl phosphate?
The canonical SMILES for dibenzyl benzylperoxymethyl phosphate is O=P(OCOOCc1ccccc1)(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of dibenzyl benzylperoxymethyl phosphate?
The InChIKey is MEDLDWPUABWRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23O6P/c23-29(26-17-21-12-6-2-7-13-21,27-18-22-14-8-3-9-15-22)28-19-25-24-16-20-10-4-1-5-11-20/h1-15H,16-19H2.
What are the key properties of dibenzyl benzylperoxymethyl phosphate?
dibenzyl benzylperoxymethyl phosphate has a molecular weight of 414.39 g/mol, XLogP of 5.65, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl benzylperoxymethyl phosphate is sourced from PubChem (CID 138564478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).