[diethoxyphosphoryloxy-[4-(pyridin-2-ylmethoxy)phenyl]methyl]phosphonic acid

C17H23NO8P2 — CID 87871951

IUPAC[diethoxyphosphoryloxy-[4-(pyridin-2-ylmethoxy)phenyl]methyl]phosphonic acid
SMILESCCOP(=O)(OCC)OC(c1ccc(OCc2ccccn2)cc1)P(=O)(O)O
InChIInChI=1S/C17H23NO8P2/c1-3-24-28(22,25-4-2)26-17(27(19,20)21)14-8-10-16(11-9-14)23-13-15-7-5-6-12-18-15/h5-12,17H,3-4,13H2,1-2H3,(H2,19,20,21)
InChIKeyIVXOVXGVTIXNFF-UHFFFAOYSA-N
MW431.32 g/mol
LogP4.03
Rot. Bonds11

About [diethoxyphosphoryloxy-[4-(pyridin-2-ylmethoxy)phenyl]methyl]phosphonic acid

[diethoxyphosphoryloxy-[4-(pyridin-2-ylmethoxy)phenyl]methyl]phosphonic acid (PubChem CID 87871951) has the molecular formula C17H23NO8P2 and a molecular weight of 431.32 g/mol. Its IUPAC name is [diethoxyphosphoryloxy-[4-(pyridin-2-ylmethoxy)phenyl]methyl]phosphonic acid.

Molecular Properties

Compound Name[diethoxyphosphoryloxy-[4-(pyridin-2-ylmethoxy)phenyl]methyl]phosphonic acid
PubChem CID87871951
Molecular FormulaC17H23NO8P2
Molecular Weight431.32 g/mol
Exact Mass431.09
IUPAC Name[diethoxyphosphoryloxy-[4-(pyridin-2-ylmethoxy)phenyl]methyl]phosphonic acid
SMILESCCOP(=O)(OCC)OC(c1ccc(OCc2ccccn2)cc1)P(=O)(O)O
InChIInChI=1S/C17H23NO8P2/c1-3-24-28(22,25-4-2)26-17(27(19,20)21)14-8-10-16(11-9-14)23-13-15-7-5-6-12-18-15/h5-12,17H,3-4,13H2,1-2H3,(H2,19,20,21)
InChIKeyIVXOVXGVTIXNFF-UHFFFAOYSA-N
XLogP4.03
TPSA124.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[diethoxyphosphoryl-[2-(pyridin-2-ylmethoxy)phenyl]methyl] diethyl phosphate
CID 58658754
(1R)-1-[4-(pyridin-2-ylmethoxy)phenyl]ethanamine
CID 30121102
ethoxy(pyridin-2-ylmethyl)phosphinic acid
CID 86045425
dimethyl pyridin-2-ylmethyl phosphate
CID 11622628
bis(2-(diethoxyphosphorylmethyl)pyridine);platinum(2+);dichloride;hydrate
CID 139065832
ethyl 4-[(1-methylcyclobutyl)-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoate
CID 59026741
N-methyl-N-(2-methylpropyl)-4-(pyridin-2-ylmethoxy)benzamide
CID 71998783
2-(pyridin-4-yloxymethyl)pyridine
CID 58505689
2-[4-(pyridin-2-ylmethoxy)phenyl]acetic acid
CID 18958983
methyl 2-[4-(pyridin-2-ylmethoxy)phenyl]acetate
CID 23549386
2-(2-diethoxyphosphorylethyl)pyridine
CID 11128503
4-[(1-methylcyclobutyl)-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoic acid
CID 141138739

Frequently Asked Questions

What is the IUPAC name of [diethoxyphosphoryloxy-[4-(pyridin-2-ylmethoxy)phenyl]methyl]phosphonic acid?
The IUPAC name of [diethoxyphosphoryloxy-[4-(pyridin-2-ylmethoxy)phenyl]methyl]phosphonic acid (CID 87871951) is [diethoxyphosphoryloxy-[4-(pyridin-2-ylmethoxy)phenyl]methyl]phosphonic acid.
What is the SMILES notation for [diethoxyphosphoryloxy-[4-(pyridin-2-ylmethoxy)phenyl]methyl]phosphonic acid?
The canonical SMILES for [diethoxyphosphoryloxy-[4-(pyridin-2-ylmethoxy)phenyl]methyl]phosphonic acid is CCOP(=O)(OCC)OC(c1ccc(OCc2ccccn2)cc1)P(=O)(O)O.
What is the InChIKey of [diethoxyphosphoryloxy-[4-(pyridin-2-ylmethoxy)phenyl]methyl]phosphonic acid?
The InChIKey is IVXOVXGVTIXNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO8P2/c1-3-24-28(22,25-4-2)26-17(27(19,20)21)14-8-10-16(11-9-14)23-13-15-7-5-6-12-18-15/h5-12,17H,3-4,13H2,1-2H3,(H2,19,20,21).
What are the key properties of [diethoxyphosphoryloxy-[4-(pyridin-2-ylmethoxy)phenyl]methyl]phosphonic acid?
[diethoxyphosphoryloxy-[4-(pyridin-2-ylmethoxy)phenyl]methyl]phosphonic acid has a molecular weight of 431.32 g/mol, XLogP of 4.03, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [diethoxyphosphoryloxy-[4-(pyridin-2-ylmethoxy)phenyl]methyl]phosphonic acid is sourced from PubChem (CID 87871951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).