ethyl 2-diethoxyphosphoryl-2-fluoro-3-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanoate

C18H24F2N3O5P — CID 102417880

IUPACethyl 2-diethoxyphosphoryl-2-fluoro-3-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanoate
SMILESCCOC(=O)C(F)(Cc1cn(Cc2ccc(F)cc2)nn1)P(=O)(OCC)OCC
InChIInChI=1S/C18H24F2N3O5P/c1-4-26-17(24)18(20,29(25,27-5-2)28-6-3)11-16-13-23(22-21-16)12-14-7-9-15(19)10-8-14/h7-10,13H,4-6,11-12H2,1-3H3
InChIKeySQKYGBWVTUGNAH-UHFFFAOYSA-N
MW431.38 g/mol
LogP3.50
Rot. Bonds11

About ethyl 2-diethoxyphosphoryl-2-fluoro-3-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanoate

ethyl 2-diethoxyphosphoryl-2-fluoro-3-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanoate (PubChem CID 102417880) has the molecular formula C18H24F2N3O5P and a molecular weight of 431.38 g/mol. Its IUPAC name is ethyl 2-diethoxyphosphoryl-2-fluoro-3-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-diethoxyphosphoryl-2-fluoro-3-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanoate
PubChem CID102417880
Molecular FormulaC18H24F2N3O5P
Molecular Weight431.38 g/mol
Exact Mass431.14
IUPAC Nameethyl 2-diethoxyphosphoryl-2-fluoro-3-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanoate
SMILESCCOC(=O)C(F)(Cc1cn(Cc2ccc(F)cc2)nn1)P(=O)(OCC)OCC
InChIInChI=1S/C18H24F2N3O5P/c1-4-26-17(24)18(20,29(25,27-5-2)28-6-3)11-16-13-23(22-21-16)12-14-7-9-15(19)10-8-14/h7-10,13H,4-6,11-12H2,1-3H3
InChIKeySQKYGBWVTUGNAH-UHFFFAOYSA-N
XLogP3.50
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.38
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-diethoxyphosphoryl-2-fluoro-3-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanoate?
The IUPAC name of ethyl 2-diethoxyphosphoryl-2-fluoro-3-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanoate (CID 102417880) is ethyl 2-diethoxyphosphoryl-2-fluoro-3-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanoate.
What is the SMILES notation for ethyl 2-diethoxyphosphoryl-2-fluoro-3-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanoate?
The canonical SMILES for ethyl 2-diethoxyphosphoryl-2-fluoro-3-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanoate is CCOC(=O)C(F)(Cc1cn(Cc2ccc(F)cc2)nn1)P(=O)(OCC)OCC.
What is the InChIKey of ethyl 2-diethoxyphosphoryl-2-fluoro-3-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanoate?
The InChIKey is SQKYGBWVTUGNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N3O5P/c1-4-26-17(24)18(20,29(25,27-5-2)28-6-3)11-16-13-23(22-21-16)12-14-7-9-15(19)10-8-14/h7-10,13H,4-6,11-12H2,1-3H3.
What are the key properties of ethyl 2-diethoxyphosphoryl-2-fluoro-3-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanoate?
ethyl 2-diethoxyphosphoryl-2-fluoro-3-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanoate has a molecular weight of 431.38 g/mol, XLogP of 3.50, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diethoxyphosphoryl-2-fluoro-3-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanoate is sourced from PubChem (CID 102417880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).