dibenzyl [hydroxy(phenylmethoxy)methyl] phosphate

C22H23O6P — CID 167070961

IUPACdibenzyl [hydroxy(phenylmethoxy)methyl] phosphate
SMILESO=P(OCc1ccccc1)(OCc1ccccc1)OC(O)OCc1ccccc1
InChIInChI=1S/C22H23O6P/c23-22(25-16-19-10-4-1-5-11-19)28-29(24,26-17-20-12-6-2-7-13-20)27-18-21-14-8-3-9-15-21/h1-15,22-23H,16-18H2
InChIKeyAVPXUOXKJIUANX-UHFFFAOYSA-N
MW414.39 g/mol
LogP5.04
Rot. Bonds11

About dibenzyl [hydroxy(phenylmethoxy)methyl] phosphate

dibenzyl [hydroxy(phenylmethoxy)methyl] phosphate (PubChem CID 167070961) has the molecular formula C22H23O6P and a molecular weight of 414.39 g/mol. Its IUPAC name is dibenzyl [hydroxy(phenylmethoxy)methyl] phosphate.

Molecular Properties

Compound Namedibenzyl [hydroxy(phenylmethoxy)methyl] phosphate
PubChem CID167070961
Molecular FormulaC22H23O6P
Molecular Weight414.39 g/mol
Exact Mass414.12
IUPAC Namedibenzyl [hydroxy(phenylmethoxy)methyl] phosphate
SMILESO=P(OCc1ccccc1)(OCc1ccccc1)OC(O)OCc1ccccc1
InChIInChI=1S/C22H23O6P/c23-22(25-16-19-10-4-1-5-11-19)28-29(24,26-17-20-12-6-2-7-13-20)27-18-21-14-8-3-9-15-21/h1-15,22-23H,16-18H2
InChIKeyAVPXUOXKJIUANX-UHFFFAOYSA-N
XLogP5.04
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.39
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl bis(2,3-dihydroxypropyl) phosphate
CID 71386404
dibenzyl (1-oxo-1-phenylpropan-2-yl) phosphate
CID 59169038
dibenzyl (2-hydroxy-3-phenylmethoxypropyl) phosphate
CID 11487549
dibenzyl 1-[di(propan-2-yl)amino]ethyl phosphate
CID 174331135
benzyl bis(ethenyl) phosphate
CID 141056267
dibenzyl hydrogen phosphate;silver
CID 85301331
dibenzyl [(2R,3S,4R)-2,3,4-trihydroxyhexyl] phosphate
CID 10669267
dibenzyl 3-hydroxypropyl phosphate
CID 86064803
benzyl bis(2-phenoxyethyl) phosphate
CID 159104458
[hydroxy(phenylmethoxy)phosphoryl]phosphonic acid
CID 87473581
dibenzyl [(2R,3S)-4-oxo-2,3-bis(phenylmethoxy)butyl] phosphate
CID 10792974
1-phenylmethoxyethylphosphonic acid
CID 174787824

Frequently Asked Questions

What is the IUPAC name of dibenzyl [hydroxy(phenylmethoxy)methyl] phosphate?
The IUPAC name of dibenzyl [hydroxy(phenylmethoxy)methyl] phosphate (CID 167070961) is dibenzyl [hydroxy(phenylmethoxy)methyl] phosphate.
What is the SMILES notation for dibenzyl [hydroxy(phenylmethoxy)methyl] phosphate?
The canonical SMILES for dibenzyl [hydroxy(phenylmethoxy)methyl] phosphate is O=P(OCc1ccccc1)(OCc1ccccc1)OC(O)OCc1ccccc1.
What is the InChIKey of dibenzyl [hydroxy(phenylmethoxy)methyl] phosphate?
The InChIKey is AVPXUOXKJIUANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23O6P/c23-22(25-16-19-10-4-1-5-11-19)28-29(24,26-17-20-12-6-2-7-13-20)27-18-21-14-8-3-9-15-21/h1-15,22-23H,16-18H2.
What are the key properties of dibenzyl [hydroxy(phenylmethoxy)methyl] phosphate?
dibenzyl [hydroxy(phenylmethoxy)methyl] phosphate has a molecular weight of 414.39 g/mol, XLogP of 5.04, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl [hydroxy(phenylmethoxy)methyl] phosphate is sourced from PubChem (CID 167070961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).