4,4-bis(diethoxyphosphoryl)-1-pyridin-3-ylbutan-1-one

C17H29NO7P2 — CID 10454847

IUPAC4,4-bis(diethoxyphosphoryl)-1-pyridin-3-ylbutan-1-one
SMILESCCOP(=O)(OCC)C(CCC(=O)c1cccnc1)P(=O)(OCC)OCC
InChIInChI=1S/C17H29NO7P2/c1-5-22-26(20,23-6-2)17(27(21,24-7-3)25-8-4)12-11-16(19)15-10-9-13-18-14-15/h9-10,13-14,17H,5-8,11-12H2,1-4H3
InChIKeyRUPZTPGLZGWOON-UHFFFAOYSA-N
MW421.37 g/mol
LogP4.90
Rot. Bonds14

About 4,4-bis(diethoxyphosphoryl)-1-pyridin-3-ylbutan-1-one

4,4-bis(diethoxyphosphoryl)-1-pyridin-3-ylbutan-1-one (PubChem CID 10454847) has the molecular formula C17H29NO7P2 and a molecular weight of 421.37 g/mol. Its IUPAC name is 4,4-bis(diethoxyphosphoryl)-1-pyridin-3-ylbutan-1-one.

Molecular Properties

Compound Name4,4-bis(diethoxyphosphoryl)-1-pyridin-3-ylbutan-1-one
PubChem CID10454847
Molecular FormulaC17H29NO7P2
Molecular Weight421.37 g/mol
Exact Mass421.14
IUPAC Name4,4-bis(diethoxyphosphoryl)-1-pyridin-3-ylbutan-1-one
SMILESCCOP(=O)(OCC)C(CCC(=O)c1cccnc1)P(=O)(OCC)OCC
InChIInChI=1S/C17H29NO7P2/c1-5-22-26(20,23-6-2)17(27(21,24-7-3)25-8-4)12-11-16(19)15-10-9-13-18-14-15/h9-10,13-14,17H,5-8,11-12H2,1-4H3
InChIKeyRUPZTPGLZGWOON-UHFFFAOYSA-N
XLogP4.90
TPSA101.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.37
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-ethoxy-1-pyridin-3-ylpentan-1-one
CID 121009142
1-pyridin-3-ylpentan-1-one
CID 12648543
methyl 4-oxo-4-pyridin-3-ylbutanoate
CID 15913004
1-pyridin-3-ylundecan-1-one
CID 19756112
2-benzoyl-4,4-bis(diethoxyphosphoryl)-N-pyridin-3-ylbutanamide
CID 54522774
7,7-diamino-1-pyridin-3-ylheptan-1-one
CID 142992432
3-amino-1-pyridin-3-ylhexan-1-one
CID 116607864
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
ethyl pyridine-3-carboperoxoate
CID 143721352
3-(4-pentoxyphenyl)-1-pyridin-3-ylpropan-1-one
CID 82185385
methyl 2-hydroxy-4-oxo-4-pyridin-3-ylbutanoate
CID 21058132
2-(2-methylpropylsulfanyl)-1-pyridin-3-ylethanone
CID 65138190

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(diethoxyphosphoryl)-1-pyridin-3-ylbutan-1-one?
The IUPAC name of 4,4-bis(diethoxyphosphoryl)-1-pyridin-3-ylbutan-1-one (CID 10454847) is 4,4-bis(diethoxyphosphoryl)-1-pyridin-3-ylbutan-1-one.
What is the SMILES notation for 4,4-bis(diethoxyphosphoryl)-1-pyridin-3-ylbutan-1-one?
The canonical SMILES for 4,4-bis(diethoxyphosphoryl)-1-pyridin-3-ylbutan-1-one is CCOP(=O)(OCC)C(CCC(=O)c1cccnc1)P(=O)(OCC)OCC.
What is the InChIKey of 4,4-bis(diethoxyphosphoryl)-1-pyridin-3-ylbutan-1-one?
The InChIKey is RUPZTPGLZGWOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO7P2/c1-5-22-26(20,23-6-2)17(27(21,24-7-3)25-8-4)12-11-16(19)15-10-9-13-18-14-15/h9-10,13-14,17H,5-8,11-12H2,1-4H3.
What are the key properties of 4,4-bis(diethoxyphosphoryl)-1-pyridin-3-ylbutan-1-one?
4,4-bis(diethoxyphosphoryl)-1-pyridin-3-ylbutan-1-one has a molecular weight of 421.37 g/mol, XLogP of 4.90, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(diethoxyphosphoryl)-1-pyridin-3-ylbutan-1-one is sourced from PubChem (CID 10454847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).