ethyl 5-[2-(diethoxyphosphorylmethoxy)ethoxymethyl]pyridine-3-carboxylate

C16H26NO7P — CID 100926868

IUPACethyl 5-[2-(diethoxyphosphorylmethoxy)ethoxymethyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(COCCOCP(=O)(OCC)OCC)c1
InChIInChI=1S/C16H26NO7P/c1-4-22-16(18)15-9-14(10-17-11-15)12-20-7-8-21-13-25(19,23-5-2)24-6-3/h9-11H,4-8,12-13H2,1-3H3
InChIKeyVEIYJFGKSZDLQZ-UHFFFAOYSA-N
MW375.36 g/mol
LogP3.02
Rot. Bonds13

About ethyl 5-[2-(diethoxyphosphorylmethoxy)ethoxymethyl]pyridine-3-carboxylate

ethyl 5-[2-(diethoxyphosphorylmethoxy)ethoxymethyl]pyridine-3-carboxylate (PubChem CID 100926868) has the molecular formula C16H26NO7P and a molecular weight of 375.36 g/mol. Its IUPAC name is ethyl 5-[2-(diethoxyphosphorylmethoxy)ethoxymethyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(diethoxyphosphorylmethoxy)ethoxymethyl]pyridine-3-carboxylate
PubChem CID100926868
Molecular FormulaC16H26NO7P
Molecular Weight375.36 g/mol
Exact Mass375.14
IUPAC Nameethyl 5-[2-(diethoxyphosphorylmethoxy)ethoxymethyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(COCCOCP(=O)(OCC)OCC)c1
InChIInChI=1S/C16H26NO7P/c1-4-22-16(18)15-9-14(10-17-11-15)12-20-7-8-21-13-25(19,23-5-2)24-6-3/h9-11H,4-8,12-13H2,1-3H3
InChIKeyVEIYJFGKSZDLQZ-UHFFFAOYSA-N
XLogP3.02
TPSA93.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(aminomethyl)pyridine-3-carboxylate;dihydrochloride
CID 140963506
ethane;ethyl 5-ethylpyridine-3-carboxylate
CID 143600657
ethyl 5-(chloromethyl)pyridine-3-carboxylate;hydrochloride
CID 70071930
ethane;ethyl 5-cyanopyridine-3-carboxylate
CID 145385789
ethyl 5-hydrazinylpyridine-3-carboxylate
CID 112757253
ethyl 5-[[4-(3-methylbutyl)phenyl]methyl]pyridine-3-carboxylate
CID 123673356
methyl 5-ethylpyridine-3-carboxylate
CID 5323747
propyl 5-hydroxypyridine-3-carboxylate
CID 63851362
ethyl 5-[(5-chloro-2-hydroxyphenyl)methyl]pyridine-3-carboxylate
CID 59384245
ethyl 5-(tert-butylamino)pyridine-3-carboxylate
CID 82535159
ethyl 5-(2-methylbutan-2-yl)pyridine-3-carboxylate
CID 178133501
ethyl 3-(diethoxyphosphorylmethyl)-1,2-oxazole-5-carboxylate
CID 71415665

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(diethoxyphosphorylmethoxy)ethoxymethyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[2-(diethoxyphosphorylmethoxy)ethoxymethyl]pyridine-3-carboxylate (CID 100926868) is ethyl 5-[2-(diethoxyphosphorylmethoxy)ethoxymethyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(diethoxyphosphorylmethoxy)ethoxymethyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(diethoxyphosphorylmethoxy)ethoxymethyl]pyridine-3-carboxylate is CCOC(=O)c1cncc(COCCOCP(=O)(OCC)OCC)c1.
What is the InChIKey of ethyl 5-[2-(diethoxyphosphorylmethoxy)ethoxymethyl]pyridine-3-carboxylate?
The InChIKey is VEIYJFGKSZDLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26NO7P/c1-4-22-16(18)15-9-14(10-17-11-15)12-20-7-8-21-13-25(19,23-5-2)24-6-3/h9-11H,4-8,12-13H2,1-3H3.
What are the key properties of ethyl 5-[2-(diethoxyphosphorylmethoxy)ethoxymethyl]pyridine-3-carboxylate?
ethyl 5-[2-(diethoxyphosphorylmethoxy)ethoxymethyl]pyridine-3-carboxylate has a molecular weight of 375.36 g/mol, XLogP of 3.02, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(diethoxyphosphorylmethoxy)ethoxymethyl]pyridine-3-carboxylate is sourced from PubChem (CID 100926868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).