(2-azido-1-phenylethyl) dibenzyl phosphate

C22H22N3O4P — CID 138968880

IUPAC(2-azido-1-phenylethyl) dibenzyl phosphate
SMILES[N-]=[N+]=NCC(OP(=O)(OCc1ccccc1)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C22H22N3O4P/c23-25-24-16-22(21-14-8-3-9-15-21)29-30(26,27-17-19-10-4-1-5-11-19)28-18-20-12-6-2-7-13-20/h1-15,22H,16-18H2
InChIKeyNVIOXKJOXWJMKS-UHFFFAOYSA-N
MW423.41 g/mol
LogP6.60
Rot. Bonds11

About (2-azido-1-phenylethyl) dibenzyl phosphate

(2-azido-1-phenylethyl) dibenzyl phosphate (PubChem CID 138968880) has the molecular formula C22H22N3O4P and a molecular weight of 423.41 g/mol. Its IUPAC name is (2-azido-1-phenylethyl) dibenzyl phosphate.

Molecular Properties

Compound Name(2-azido-1-phenylethyl) dibenzyl phosphate
PubChem CID138968880
Molecular FormulaC22H22N3O4P
Molecular Weight423.41 g/mol
Exact Mass423.13
IUPAC Name(2-azido-1-phenylethyl) dibenzyl phosphate
SMILES[N-]=[N+]=NCC(OP(=O)(OCc1ccccc1)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C22H22N3O4P/c23-25-24-16-22(21-14-8-3-9-15-21)29-30(26,27-17-19-10-4-1-5-11-19)28-18-20-12-6-2-7-13-20/h1-15,22H,16-18H2
InChIKeyNVIOXKJOXWJMKS-UHFFFAOYSA-N
XLogP6.60
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 ≤ 56.60
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
Dibenzyl (1-phenylpropan-2-yl) phosphate
CID 74765986
N-benzyl-N-bis(phenylmethoxy)phosphoryl-phenylmethoxyphosphonamidic acid
CID 10098710
(2-Azido-2-phenylethyl) dibenzyl phosphate
CID 138968881
2-methoxy-7-phenyl-6,7-dihydro-3H-1,3,4,5,2lambda5-oxatriazaphosphepine 2-oxide
CID 138969093
[2-(Azidomethyl)phenyl]methyl dibenzyl phosphate
CID 138969268
(3-Azido-2,2-dimethylpropyl) dibenzyl phosphate
CID 138969529
[(1S,2R)-2-azidocyclohexyl] dibenzyl phosphate
CID 138969530
[(1R,2R)-2-azidocyclohexyl] dibenzyl phosphate
CID 138969531
Dibenzyl 2-phenylethyl phosphate
CID 53649685
Bis(2-amino-1-phenylethoxy)-oxophosphanium
CID 57183695
[(2R)-2-amino-3-(3-methylphenyl)propyl] dibenzyl phosphate
CID 60048363

Frequently Asked Questions

What is the IUPAC name of (2-azido-1-phenylethyl) dibenzyl phosphate?
The IUPAC name of (2-azido-1-phenylethyl) dibenzyl phosphate (CID 138968880) is (2-azido-1-phenylethyl) dibenzyl phosphate.
What is the SMILES notation for (2-azido-1-phenylethyl) dibenzyl phosphate?
The canonical SMILES for (2-azido-1-phenylethyl) dibenzyl phosphate is [N-]=[N+]=NCC(OP(=O)(OCc1ccccc1)OCc1ccccc1)c1ccccc1.
What is the InChIKey of (2-azido-1-phenylethyl) dibenzyl phosphate?
The InChIKey is NVIOXKJOXWJMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N3O4P/c23-25-24-16-22(21-14-8-3-9-15-21)29-30(26,27-17-19-10-4-1-5-11-19)28-18-20-12-6-2-7-13-20/h1-15,22H,16-18H2.
What are the key properties of (2-azido-1-phenylethyl) dibenzyl phosphate?
(2-azido-1-phenylethyl) dibenzyl phosphate has a molecular weight of 423.41 g/mol, XLogP of 6.60, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-azido-1-phenylethyl) dibenzyl phosphate is sourced from PubChem (CID 138968880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).