2-[[2-[4-(2-phosphonoethoxy)-2-pyridinyl]-4-pyridinyl]oxy]ethylphosphonic acid

C14H18N2O8P2 — CID 58175956

IUPAC2-[[2-[4-(2-phosphonoethoxy)-2-pyridinyl]-4-pyridinyl]oxy]ethylphosphonic acid
SMILESO=P(O)(O)CCOc1ccnc(-c2cc(OCCP(=O)(O)O)ccn2)c1
InChIInChI=1S/C14H18N2O8P2/c17-25(18,19)7-5-23-11-1-3-15-13(9-11)14-10-12(2-4-16-14)24-6-8-26(20,21)22/h1-4,9-10H,5-8H2,(H2,17,18,19)(H2,20,21,22)
InChIKeyANXICKFCKPIVMF-UHFFFAOYSA-N
MW404.25 g/mol
LogP1.26
Rot. Bonds9

About 2-[[2-[4-(2-phosphonoethoxy)-2-pyridinyl]-4-pyridinyl]oxy]ethylphosphonic acid

2-[[2-[4-(2-phosphonoethoxy)-2-pyridinyl]-4-pyridinyl]oxy]ethylphosphonic acid (PubChem CID 58175956) has the molecular formula C14H18N2O8P2 and a molecular weight of 404.25 g/mol. Its IUPAC name is 2-[[2-[4-(2-phosphonoethoxy)-2-pyridinyl]-4-pyridinyl]oxy]ethylphosphonic acid.

Molecular Properties

Compound Name2-[[2-[4-(2-phosphonoethoxy)-2-pyridinyl]-4-pyridinyl]oxy]ethylphosphonic acid
PubChem CID58175956
Molecular FormulaC14H18N2O8P2
Molecular Weight404.25 g/mol
Exact Mass404.05
IUPAC Name2-[[2-[4-(2-phosphonoethoxy)-2-pyridinyl]-4-pyridinyl]oxy]ethylphosphonic acid
SMILESO=P(O)(O)CCOc1ccnc(-c2cc(OCCP(=O)(O)O)ccn2)c1
InChIInChI=1S/C14H18N2O8P2/c17-25(18,19)7-5-23-11-1-3-15-13(9-11)14-10-12(2-4-16-14)24-6-8-26(20,21)22/h1-4,9-10H,5-8H2,(H2,17,18,19)(H2,20,21,22)
InChIKeyANXICKFCKPIVMF-UHFFFAOYSA-N
XLogP1.26
TPSA159.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.25
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[6-(4-phosphonobutoxy)naphthalen-2-yl]oxybutylphosphonic acid
CID 19613993
2-[[2-[4-(2-phosphonoethylamino)-2-pyridinyl]-4-pyridinyl]amino]ethylphosphonic acid
CID 58175914
[2-(4-formyloxy-2-pyridinyl)-4-pyridinyl] formate
CID 58130106
[[2-[4-[bis(diethoxyphosphoryl)methyl]-2-pyridinyl]-4-pyridinyl]-phosphonomethyl]phosphonic acid
CID 87650730
[2-(4-ethyl-2-pyridinyl)-4-pyridinyl]methylphosphonic acid
CID 118048068
12-phenoxydodecylphosphonic acid
CID 102430070
dichloroplatinum;4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-2-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]pyridine;1-[2-(2-ethoxyethoxy)ethoxy]propane
CID 157395071
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-pentadecoxy-2-(4-pentadecoxy-2-pyridinyl)pyridine;ruthenium(2+);diisothiocyanate
CID 145025302
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-hexadecoxy-2-(4-hexadecoxy-2-pyridinyl)pyridine;ruthenium(2+);diisothiocyanate
CID 145025270
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate
CID 171721139
4-decoxypyridine-2-carboxylic acid
CID 152529644
4-(3,3-dimethylbutoxy)pyridine-2-carboxylic acid
CID 66234944

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(2-phosphonoethoxy)-2-pyridinyl]-4-pyridinyl]oxy]ethylphosphonic acid?
The IUPAC name of 2-[[2-[4-(2-phosphonoethoxy)-2-pyridinyl]-4-pyridinyl]oxy]ethylphosphonic acid (CID 58175956) is 2-[[2-[4-(2-phosphonoethoxy)-2-pyridinyl]-4-pyridinyl]oxy]ethylphosphonic acid.
What is the SMILES notation for 2-[[2-[4-(2-phosphonoethoxy)-2-pyridinyl]-4-pyridinyl]oxy]ethylphosphonic acid?
The canonical SMILES for 2-[[2-[4-(2-phosphonoethoxy)-2-pyridinyl]-4-pyridinyl]oxy]ethylphosphonic acid is O=P(O)(O)CCOc1ccnc(-c2cc(OCCP(=O)(O)O)ccn2)c1.
What is the InChIKey of 2-[[2-[4-(2-phosphonoethoxy)-2-pyridinyl]-4-pyridinyl]oxy]ethylphosphonic acid?
The InChIKey is ANXICKFCKPIVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O8P2/c17-25(18,19)7-5-23-11-1-3-15-13(9-11)14-10-12(2-4-16-14)24-6-8-26(20,21)22/h1-4,9-10H,5-8H2,(H2,17,18,19)(H2,20,21,22).
What are the key properties of 2-[[2-[4-(2-phosphonoethoxy)-2-pyridinyl]-4-pyridinyl]oxy]ethylphosphonic acid?
2-[[2-[4-(2-phosphonoethoxy)-2-pyridinyl]-4-pyridinyl]oxy]ethylphosphonic acid has a molecular weight of 404.25 g/mol, XLogP of 1.26, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(2-phosphonoethoxy)-2-pyridinyl]-4-pyridinyl]oxy]ethylphosphonic acid is sourced from PubChem (CID 58175956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).