2-diethoxyphosphorylselanyl-1-(4-fluorophenyl)propan-1-one

C13H18FO4PSe — CID 15019259

IUPAC2-diethoxyphosphorylselanyl-1-(4-fluorophenyl)propan-1-one
SMILESCCOP(=O)(OCC)[Se]C(C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C13H18FO4PSe/c1-4-17-19(16,18-5-2)20-10(3)13(15)11-6-8-12(14)9-7-11/h6-10H,4-5H2,1-3H3
InChIKeyFJLHTVNSRDHEFA-UHFFFAOYSA-N
MW367.22 g/mol
LogP3.70
Rot. Bonds8

About 2-diethoxyphosphorylselanyl-1-(4-fluorophenyl)propan-1-one

2-diethoxyphosphorylselanyl-1-(4-fluorophenyl)propan-1-one (PubChem CID 15019259) has the molecular formula C13H18FO4PSe and a molecular weight of 367.22 g/mol. Its IUPAC name is 2-diethoxyphosphorylselanyl-1-(4-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name2-diethoxyphosphorylselanyl-1-(4-fluorophenyl)propan-1-one
PubChem CID15019259
Molecular FormulaC13H18FO4PSe
Molecular Weight367.22 g/mol
Exact Mass368.01
IUPAC Name2-diethoxyphosphorylselanyl-1-(4-fluorophenyl)propan-1-one
SMILESCCOP(=O)(OCC)[Se]C(C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C13H18FO4PSe/c1-4-17-19(16,18-5-2)20-10(3)13(15)11-6-8-12(14)9-7-11/h6-10H,4-5H2,1-3H3
InChIKeyFJLHTVNSRDHEFA-UHFFFAOYSA-N
XLogP3.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.22
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphorylselanyl-1-(4-fluorophenyl)propan-1-one?
The IUPAC name of 2-diethoxyphosphorylselanyl-1-(4-fluorophenyl)propan-1-one (CID 15019259) is 2-diethoxyphosphorylselanyl-1-(4-fluorophenyl)propan-1-one.
What is the SMILES notation for 2-diethoxyphosphorylselanyl-1-(4-fluorophenyl)propan-1-one?
The canonical SMILES for 2-diethoxyphosphorylselanyl-1-(4-fluorophenyl)propan-1-one is CCOP(=O)(OCC)[Se]C(C)C(=O)c1ccc(F)cc1.
What is the InChIKey of 2-diethoxyphosphorylselanyl-1-(4-fluorophenyl)propan-1-one?
The InChIKey is FJLHTVNSRDHEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FO4PSe/c1-4-17-19(16,18-5-2)20-10(3)13(15)11-6-8-12(14)9-7-11/h6-10H,4-5H2,1-3H3.
What are the key properties of 2-diethoxyphosphorylselanyl-1-(4-fluorophenyl)propan-1-one?
2-diethoxyphosphorylselanyl-1-(4-fluorophenyl)propan-1-one has a molecular weight of 367.22 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphorylselanyl-1-(4-fluorophenyl)propan-1-one is sourced from PubChem (CID 15019259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).