1-(5-fluoro-2-methoxy-3-pyridinyl)ethyl diphenyl phosphate

C20H19FNO5P — CID 168936093

IUPAC1-(5-fluoro-2-methoxy-3-pyridinyl)ethyl diphenyl phosphate
SMILESCOc1ncc(F)cc1C(C)OP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C20H19FNO5P/c1-15(19-13-16(21)14-22-20(19)24-2)25-28(23,26-17-9-5-3-6-10-17)27-18-11-7-4-8-12-18/h3-15H,1-2H3
InChIKeyJPUDMDQKGAWLCK-UHFFFAOYSA-N
MW403.35 g/mol
LogP5.57
Rot. Bonds8

About 1-(5-fluoro-2-methoxy-3-pyridinyl)ethyl diphenyl phosphate

1-(5-fluoro-2-methoxy-3-pyridinyl)ethyl diphenyl phosphate (PubChem CID 168936093) has the molecular formula C20H19FNO5P and a molecular weight of 403.35 g/mol. Its IUPAC name is 1-(5-fluoro-2-methoxy-3-pyridinyl)ethyl diphenyl phosphate.

Molecular Properties

Compound Name1-(5-fluoro-2-methoxy-3-pyridinyl)ethyl diphenyl phosphate
PubChem CID168936093
Molecular FormulaC20H19FNO5P
Molecular Weight403.35 g/mol
Exact Mass403.10
IUPAC Name1-(5-fluoro-2-methoxy-3-pyridinyl)ethyl diphenyl phosphate
SMILESCOc1ncc(F)cc1C(C)OP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C20H19FNO5P/c1-15(19-13-16(21)14-22-20(19)24-2)25-28(23,26-17-9-5-3-6-10-17)27-18-11-7-4-8-12-18/h3-15H,1-2H3
InChIKeyJPUDMDQKGAWLCK-UHFFFAOYSA-N
XLogP5.57
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.35
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-methoxy-3-pyridinyl)ethyl diphenyl phosphate?
The IUPAC name of 1-(5-fluoro-2-methoxy-3-pyridinyl)ethyl diphenyl phosphate (CID 168936093) is 1-(5-fluoro-2-methoxy-3-pyridinyl)ethyl diphenyl phosphate.
What is the SMILES notation for 1-(5-fluoro-2-methoxy-3-pyridinyl)ethyl diphenyl phosphate?
The canonical SMILES for 1-(5-fluoro-2-methoxy-3-pyridinyl)ethyl diphenyl phosphate is COc1ncc(F)cc1C(C)OP(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of 1-(5-fluoro-2-methoxy-3-pyridinyl)ethyl diphenyl phosphate?
The InChIKey is JPUDMDQKGAWLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FNO5P/c1-15(19-13-16(21)14-22-20(19)24-2)25-28(23,26-17-9-5-3-6-10-17)27-18-11-7-4-8-12-18/h3-15H,1-2H3.
What are the key properties of 1-(5-fluoro-2-methoxy-3-pyridinyl)ethyl diphenyl phosphate?
1-(5-fluoro-2-methoxy-3-pyridinyl)ethyl diphenyl phosphate has a molecular weight of 403.35 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-methoxy-3-pyridinyl)ethyl diphenyl phosphate is sourced from PubChem (CID 168936093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).