diethyl 2-diethoxyphosphoryl-2-fluoro-3-hydroxy-3-(2-phenylethynyl)butanedioate

C20H26FO8P — CID 10343405

IUPACdiethyl 2-diethoxyphosphoryl-2-fluoro-3-hydroxy-3-(2-phenylethynyl)butanedioate
SMILESCCOC(=O)C(O)(C#Cc1ccccc1)C(F)(C(=O)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C20H26FO8P/c1-5-26-17(22)19(24,15-14-16-12-10-9-11-13-16)20(21,18(23)27-6-2)30(25,28-7-3)29-8-4/h9-13,24H,5-8H2,1-4H3
InChIKeyRTBKJGPSJSJUFE-UHFFFAOYSA-N
MW444.39 g/mol
LogP2.83
Rot. Bonds10

About diethyl 2-diethoxyphosphoryl-2-fluoro-3-hydroxy-3-(2-phenylethynyl)butanedioate

diethyl 2-diethoxyphosphoryl-2-fluoro-3-hydroxy-3-(2-phenylethynyl)butanedioate (PubChem CID 10343405) has the molecular formula C20H26FO8P and a molecular weight of 444.39 g/mol. Its IUPAC name is diethyl 2-diethoxyphosphoryl-2-fluoro-3-hydroxy-3-(2-phenylethynyl)butanedioate.

Molecular Properties

Compound Namediethyl 2-diethoxyphosphoryl-2-fluoro-3-hydroxy-3-(2-phenylethynyl)butanedioate
PubChem CID10343405
Molecular FormulaC20H26FO8P
Molecular Weight444.39 g/mol
Exact Mass444.13
IUPAC Namediethyl 2-diethoxyphosphoryl-2-fluoro-3-hydroxy-3-(2-phenylethynyl)butanedioate
SMILESCCOC(=O)C(O)(C#Cc1ccccc1)C(F)(C(=O)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C20H26FO8P/c1-5-26-17(22)19(24,15-14-16-12-10-9-11-13-16)20(21,18(23)27-6-2)30(25,28-7-3)29-8-4/h9-13,24H,5-8H2,1-4H3
InChIKeyRTBKJGPSJSJUFE-UHFFFAOYSA-N
XLogP2.83
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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benzyl N-[(2S)-2-diethoxyphosphoryl-1,1,1-trifluoro-4-phenylbut-3-yn-2-yl]carbamate
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ethyl 2-hydroxy-4-phenyl-2-thiophen-2-ylbut-3-ynoate
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ethyl (Z)-2-fluoro-5-phenyl-3-(trifluoromethyl)pent-2-en-4-ynoate
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ethyl 2-diethoxyphosphoryl-2-(2-methyl-3-phenylphenyl)propanoate
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ethyl 6-hydroxy-6-methyl-8-phenyloct-7-ynoate
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2-ethoxycarbonyl-2-ethyl-5-phenylpent-4-ynoic acid
CID 103974517
2-amino-4-phenylbut-3-yn-2-ol
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ethyl 2-fluoro-2-methyl-4-oxo-4-phenylbutanoate
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2-diethoxyphosphoryl-2-fluoro-2-phenylacetonitrile
CID 15446190

Frequently Asked Questions

What is the IUPAC name of diethyl 2-diethoxyphosphoryl-2-fluoro-3-hydroxy-3-(2-phenylethynyl)butanedioate?
The IUPAC name of diethyl 2-diethoxyphosphoryl-2-fluoro-3-hydroxy-3-(2-phenylethynyl)butanedioate (CID 10343405) is diethyl 2-diethoxyphosphoryl-2-fluoro-3-hydroxy-3-(2-phenylethynyl)butanedioate.
What is the SMILES notation for diethyl 2-diethoxyphosphoryl-2-fluoro-3-hydroxy-3-(2-phenylethynyl)butanedioate?
The canonical SMILES for diethyl 2-diethoxyphosphoryl-2-fluoro-3-hydroxy-3-(2-phenylethynyl)butanedioate is CCOC(=O)C(O)(C#Cc1ccccc1)C(F)(C(=O)OCC)P(=O)(OCC)OCC.
What is the InChIKey of diethyl 2-diethoxyphosphoryl-2-fluoro-3-hydroxy-3-(2-phenylethynyl)butanedioate?
The InChIKey is RTBKJGPSJSJUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FO8P/c1-5-26-17(22)19(24,15-14-16-12-10-9-11-13-16)20(21,18(23)27-6-2)30(25,28-7-3)29-8-4/h9-13,24H,5-8H2,1-4H3.
What are the key properties of diethyl 2-diethoxyphosphoryl-2-fluoro-3-hydroxy-3-(2-phenylethynyl)butanedioate?
diethyl 2-diethoxyphosphoryl-2-fluoro-3-hydroxy-3-(2-phenylethynyl)butanedioate has a molecular weight of 444.39 g/mol, XLogP of 2.83, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-diethoxyphosphoryl-2-fluoro-3-hydroxy-3-(2-phenylethynyl)butanedioate is sourced from PubChem (CID 10343405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).