[2-(azidomethyl)phenyl]methyl dibenzyl phosphate

C22H22N3O4P — CID 138969268

IUPAC[2-(azidomethyl)phenyl]methyl dibenzyl phosphate
SMILES[N-]=[N+]=NCc1ccccc1COP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C22H22N3O4P/c23-25-24-15-21-13-7-8-14-22(21)18-29-30(26,27-16-19-9-3-1-4-10-19)28-17-20-11-5-2-6-12-20/h1-14H,15-18H2
InChIKeyWQBIXOJIYCBWDR-UHFFFAOYSA-N
MW423.41 g/mol
LogP6.56
Rot. Bonds11

About [2-(azidomethyl)phenyl]methyl dibenzyl phosphate

[2-(azidomethyl)phenyl]methyl dibenzyl phosphate (PubChem CID 138969268) has the molecular formula C22H22N3O4P and a molecular weight of 423.41 g/mol. Its IUPAC name is [2-(azidomethyl)phenyl]methyl dibenzyl phosphate.

Molecular Properties

Compound Name[2-(azidomethyl)phenyl]methyl dibenzyl phosphate
PubChem CID138969268
Molecular FormulaC22H22N3O4P
Molecular Weight423.41 g/mol
Exact Mass423.13
IUPAC Name[2-(azidomethyl)phenyl]methyl dibenzyl phosphate
SMILES[N-]=[N+]=NCc1ccccc1COP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C22H22N3O4P/c23-25-24-15-21-13-7-8-14-22(21)18-29-30(26,27-16-19-9-3-1-4-10-19)28-17-20-11-5-2-6-12-20/h1-14H,15-18H2
InChIKeyWQBIXOJIYCBWDR-UHFFFAOYSA-N
XLogP6.56
TPSA93.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.41
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

Dibenzyl benzylphosphoramidate
CID 275759
N-benzyl-N-bis(phenylmethoxy)phosphoryl-phenylmethoxyphosphonamidic acid
CID 10098710
1-phenyl-N-[phenyl(phenylmethoxy)phosphoryl]methanamine
CID 143869057
N-diethoxyphosphoryl-1-phenyl-N-phenylmethoxymethanamine
CID 85923156
Bis(1,4-dihydroisoquinolin-1-yloxy)-oxophosphanium
CID 91155042
N-benzyl-N-bis(phenylmethoxy)phosphorylethanamine
CID 134907355
(2-Azido-1-phenylethyl) dibenzyl phosphate
CID 138968880
(2-Azido-2-phenylethyl) dibenzyl phosphate
CID 138968881
[(1S,2R)-2-azidocyclohexyl] dibenzyl phosphate
CID 138969530
[(1R,2R)-2-azidocyclohexyl] dibenzyl phosphate
CID 138969531
3-phenylmethoxy-4,5-dihydro-1H-2,4,3lambda5-benzoxazaphosphepine 3-oxide
CID 138969532
3-methoxy-4,7-dihydro-1H-2,4,5,6,3lambda5-benzoxatriazaphosphonine 3-oxide
CID 138969847

Frequently Asked Questions

What is the IUPAC name of [2-(azidomethyl)phenyl]methyl dibenzyl phosphate?
The IUPAC name of [2-(azidomethyl)phenyl]methyl dibenzyl phosphate (CID 138969268) is [2-(azidomethyl)phenyl]methyl dibenzyl phosphate.
What is the SMILES notation for [2-(azidomethyl)phenyl]methyl dibenzyl phosphate?
The canonical SMILES for [2-(azidomethyl)phenyl]methyl dibenzyl phosphate is [N-]=[N+]=NCc1ccccc1COP(=O)(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of [2-(azidomethyl)phenyl]methyl dibenzyl phosphate?
The InChIKey is WQBIXOJIYCBWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N3O4P/c23-25-24-15-21-13-7-8-14-22(21)18-29-30(26,27-16-19-9-3-1-4-10-19)28-17-20-11-5-2-6-12-20/h1-14H,15-18H2.
What are the key properties of [2-(azidomethyl)phenyl]methyl dibenzyl phosphate?
[2-(azidomethyl)phenyl]methyl dibenzyl phosphate has a molecular weight of 423.41 g/mol, XLogP of 6.56, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azidomethyl)phenyl]methyl dibenzyl phosphate is sourced from PubChem (CID 138969268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).