ethyl 6-(3-diethoxyphosphoryl-3,3-dimethoxypropyl)pyridine-2-carboxylate

C17H28NO7P — CID 57293682

IUPACethyl 6-(3-diethoxyphosphoryl-3,3-dimethoxypropyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(CCC(OC)(OC)P(=O)(OCC)OCC)n1
InChIInChI=1S/C17H28NO7P/c1-6-23-16(19)15-11-9-10-14(18-15)12-13-17(21-4,22-5)26(20,24-7-2)25-8-3/h9-11H,6-8,12-13H2,1-5H3
InChIKeyURFHGBJOSMNHED-UHFFFAOYSA-N
MW389.39 g/mol
LogP3.40
Rot. Bonds12

About ethyl 6-(3-diethoxyphosphoryl-3,3-dimethoxypropyl)pyridine-2-carboxylate

ethyl 6-(3-diethoxyphosphoryl-3,3-dimethoxypropyl)pyridine-2-carboxylate (PubChem CID 57293682) has the molecular formula C17H28NO7P and a molecular weight of 389.39 g/mol. Its IUPAC name is ethyl 6-(3-diethoxyphosphoryl-3,3-dimethoxypropyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(3-diethoxyphosphoryl-3,3-dimethoxypropyl)pyridine-2-carboxylate
PubChem CID57293682
Molecular FormulaC17H28NO7P
Molecular Weight389.39 g/mol
Exact Mass389.16
IUPAC Nameethyl 6-(3-diethoxyphosphoryl-3,3-dimethoxypropyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(CCC(OC)(OC)P(=O)(OCC)OCC)n1
InChIInChI=1S/C17H28NO7P/c1-6-23-16(19)15-11-9-10-14(18-15)12-13-17(21-4,22-5)26(20,24-7-2)25-8-3/h9-11H,6-8,12-13H2,1-5H3
InChIKeyURFHGBJOSMNHED-UHFFFAOYSA-N
XLogP3.40
TPSA93.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3-diethoxyphosphoryl-3,3-dimethoxypropyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 6-(3-diethoxyphosphoryl-3,3-dimethoxypropyl)pyridine-2-carboxylate (CID 57293682) is ethyl 6-(3-diethoxyphosphoryl-3,3-dimethoxypropyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-(3-diethoxyphosphoryl-3,3-dimethoxypropyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-(3-diethoxyphosphoryl-3,3-dimethoxypropyl)pyridine-2-carboxylate is CCOC(=O)c1cccc(CCC(OC)(OC)P(=O)(OCC)OCC)n1.
What is the InChIKey of ethyl 6-(3-diethoxyphosphoryl-3,3-dimethoxypropyl)pyridine-2-carboxylate?
The InChIKey is URFHGBJOSMNHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28NO7P/c1-6-23-16(19)15-11-9-10-14(18-15)12-13-17(21-4,22-5)26(20,24-7-2)25-8-3/h9-11H,6-8,12-13H2,1-5H3.
What are the key properties of ethyl 6-(3-diethoxyphosphoryl-3,3-dimethoxypropyl)pyridine-2-carboxylate?
ethyl 6-(3-diethoxyphosphoryl-3,3-dimethoxypropyl)pyridine-2-carboxylate has a molecular weight of 389.39 g/mol, XLogP of 3.40, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3-diethoxyphosphoryl-3,3-dimethoxypropyl)pyridine-2-carboxylate is sourced from PubChem (CID 57293682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).