dibenzyl 2-(4-nitrophenyl)ethyl phosphate

C22H22NO6P — CID 141046350

IUPACdibenzyl 2-(4-nitrophenyl)ethyl phosphate
SMILESO=[N+]([O-])c1ccc(CCOP(=O)(OCc2ccccc2)OCc2ccccc2)cc1
InChIInChI=1S/C22H22NO6P/c24-23(25)22-13-11-19(12-14-22)15-16-27-30(26,28-17-20-7-3-1-4-8-20)29-18-21-9-5-2-6-10-21/h1-14H,15-18H2
InChIKeyLWJVHQXEPUSUIV-UHFFFAOYSA-N
MW427.39 g/mol
LogP5.70
Rot. Bonds11

About dibenzyl 2-(4-nitrophenyl)ethyl phosphate

dibenzyl 2-(4-nitrophenyl)ethyl phosphate (PubChem CID 141046350) has the molecular formula C22H22NO6P and a molecular weight of 427.39 g/mol. Its IUPAC name is dibenzyl 2-(4-nitrophenyl)ethyl phosphate.

Molecular Properties

Compound Namedibenzyl 2-(4-nitrophenyl)ethyl phosphate
PubChem CID141046350
Molecular FormulaC22H22NO6P
Molecular Weight427.39 g/mol
Exact Mass427.12
IUPAC Namedibenzyl 2-(4-nitrophenyl)ethyl phosphate
SMILESO=[N+]([O-])c1ccc(CCOP(=O)(OCc2ccccc2)OCc2ccccc2)cc1
InChIInChI=1S/C22H22NO6P/c24-23(25)22-13-11-19(12-14-22)15-16-27-30(26,28-17-20-7-3-1-4-8-20)29-18-21-9-5-2-6-10-21/h1-14H,15-18H2
InChIKeyLWJVHQXEPUSUIV-UHFFFAOYSA-N
XLogP5.70
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.39
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

bis[2-(4-nitrophenyl)ethyl] hydrogen phosphate
CID 11294928
bis[2-(4-nitrophenyl)ethoxy]phosphorylmethanamine
CID 140973090
N-[2-(4-nitrophenyl)ethyl]-2-phenylethanamine
CID 43519927
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
benzyl N-[bis[(4-nitrophenyl)methoxy]phosphorylmethyl]carbamate
CID 14250016
1-nitro-4-(2-trityloxyethyl)benzene
CID 17201978
benzyl bis(2-phenoxyethyl) phosphate
CID 159104458
dibenzyl 3-hydroxypropyl phosphate
CID 86064803
dihydroxy-[(4-nitrophenyl)methoxy]-sulfanylidene-λ5-phosphane
CID 57011547
1-benzyl-4-[(4-nitrophenyl)methoxy]benzene
CID 894511
2-(4-nitrophenyl)ethyl methanesulfonate
CID 12942079
4-nitro-N-(2-phenylmethoxyethyl)benzamide
CID 99818504

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-(4-nitrophenyl)ethyl phosphate?
The IUPAC name of dibenzyl 2-(4-nitrophenyl)ethyl phosphate (CID 141046350) is dibenzyl 2-(4-nitrophenyl)ethyl phosphate.
What is the SMILES notation for dibenzyl 2-(4-nitrophenyl)ethyl phosphate?
The canonical SMILES for dibenzyl 2-(4-nitrophenyl)ethyl phosphate is O=[N+]([O-])c1ccc(CCOP(=O)(OCc2ccccc2)OCc2ccccc2)cc1.
What is the InChIKey of dibenzyl 2-(4-nitrophenyl)ethyl phosphate?
The InChIKey is LWJVHQXEPUSUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22NO6P/c24-23(25)22-13-11-19(12-14-22)15-16-27-30(26,28-17-20-7-3-1-4-8-20)29-18-21-9-5-2-6-10-21/h1-14H,15-18H2.
What are the key properties of dibenzyl 2-(4-nitrophenyl)ethyl phosphate?
dibenzyl 2-(4-nitrophenyl)ethyl phosphate has a molecular weight of 427.39 g/mol, XLogP of 5.70, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-(4-nitrophenyl)ethyl phosphate is sourced from PubChem (CID 141046350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).