[diethoxyphosphoryl-[2-(pyridin-2-ylmethoxy)phenyl]methyl] diethyl phosphate

C21H31NO8P2 — CID 58658754

IUPAC[diethoxyphosphoryl-[2-(pyridin-2-ylmethoxy)phenyl]methyl] diethyl phosphate
SMILESCCOP(=O)(OCC)OC(c1ccccc1OCc1ccccn1)P(=O)(OCC)OCC
InChIInChI=1S/C21H31NO8P2/c1-5-26-31(23,27-6-2)21(30-32(24,28-7-3)29-8-4)19-14-9-10-15-20(19)25-17-18-13-11-12-16-22-18/h9-16,21H,5-8,17H2,1-4H3
InChIKeyZETDFHRBXYNURX-UHFFFAOYSA-N
MW487.43 g/mol
LogP6.12
Rot. Bonds15

About [diethoxyphosphoryl-[2-(pyridin-2-ylmethoxy)phenyl]methyl] diethyl phosphate

[diethoxyphosphoryl-[2-(pyridin-2-ylmethoxy)phenyl]methyl] diethyl phosphate (PubChem CID 58658754) has the molecular formula C21H31NO8P2 and a molecular weight of 487.43 g/mol. Its IUPAC name is [diethoxyphosphoryl-[2-(pyridin-2-ylmethoxy)phenyl]methyl] diethyl phosphate.

Molecular Properties

Compound Name[diethoxyphosphoryl-[2-(pyridin-2-ylmethoxy)phenyl]methyl] diethyl phosphate
PubChem CID58658754
Molecular FormulaC21H31NO8P2
Molecular Weight487.43 g/mol
Exact Mass487.15
IUPAC Name[diethoxyphosphoryl-[2-(pyridin-2-ylmethoxy)phenyl]methyl] diethyl phosphate
SMILESCCOP(=O)(OCC)OC(c1ccccc1OCc1ccccn1)P(=O)(OCC)OCC
InChIInChI=1S/C21H31NO8P2/c1-5-26-31(23,27-6-2)21(30-32(24,28-7-3)29-8-4)19-14-9-10-15-20(19)25-17-18-13-11-12-16-22-18/h9-16,21H,5-8,17H2,1-4H3
InChIKeyZETDFHRBXYNURX-UHFFFAOYSA-N
XLogP6.12
TPSA102.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.43
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Bph-715
CID 25014899
Bisphosphonate, 24
CID 25023874
3-(Decyloxy)-5-(2-hydrogen phosphonato-2-phosphonoethyl)-1-methylpyridin-1-ium
CID 25023861
2-{[2-(2-Phenylethyl)phenoxy]methyl}pyridine
CID 11973809
Bisphosphonate, 30
CID 25023882
Bisphosphonate, 35
CID 25023887
{2-[5-(Decyloxy)pyridin-3-Yl]ethane-1,1-Diyl}bis(Phosphonic Acid)
CID 25023890
{2-[5-(Dodecyloxy)pyridin-3-yl]-1-phosphonoethyl}phosphonic acid
CID 25023891
2-[3-(Pyridin-2-ylmethoxy)phenyl]heptan-2-ol
CID 14349154
2-[(4-Cyclohexylphenoxy)methyl]pyridine
CID 44522548
2-[[4-Methoxy-2-(4-methoxyphenyl)phenoxy]methyl]pyridine
CID 145979484
2-[[2-(4-Methoxyphenyl)-4-methylphenoxy]methyl]pyridine
CID 145980993

Frequently Asked Questions

What is the IUPAC name of [diethoxyphosphoryl-[2-(pyridin-2-ylmethoxy)phenyl]methyl] diethyl phosphate?
The IUPAC name of [diethoxyphosphoryl-[2-(pyridin-2-ylmethoxy)phenyl]methyl] diethyl phosphate (CID 58658754) is [diethoxyphosphoryl-[2-(pyridin-2-ylmethoxy)phenyl]methyl] diethyl phosphate.
What is the SMILES notation for [diethoxyphosphoryl-[2-(pyridin-2-ylmethoxy)phenyl]methyl] diethyl phosphate?
The canonical SMILES for [diethoxyphosphoryl-[2-(pyridin-2-ylmethoxy)phenyl]methyl] diethyl phosphate is CCOP(=O)(OCC)OC(c1ccccc1OCc1ccccn1)P(=O)(OCC)OCC.
What is the InChIKey of [diethoxyphosphoryl-[2-(pyridin-2-ylmethoxy)phenyl]methyl] diethyl phosphate?
The InChIKey is ZETDFHRBXYNURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO8P2/c1-5-26-31(23,27-6-2)21(30-32(24,28-7-3)29-8-4)19-14-9-10-15-20(19)25-17-18-13-11-12-16-22-18/h9-16,21H,5-8,17H2,1-4H3.
What are the key properties of [diethoxyphosphoryl-[2-(pyridin-2-ylmethoxy)phenyl]methyl] diethyl phosphate?
[diethoxyphosphoryl-[2-(pyridin-2-ylmethoxy)phenyl]methyl] diethyl phosphate has a molecular weight of 487.43 g/mol, XLogP of 6.12, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [diethoxyphosphoryl-[2-(pyridin-2-ylmethoxy)phenyl]methyl] diethyl phosphate is sourced from PubChem (CID 58658754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).