ethyl 3-diphenylphosphoryl-2-(4-fluorophenyl)-2-hydroxypropanoate

C23H22FO4P — CID 132569334

IUPACethyl 3-diphenylphosphoryl-2-(4-fluorophenyl)-2-hydroxypropanoate
SMILESCCOC(=O)C(O)(CP(=O)(c1ccccc1)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C23H22FO4P/c1-2-28-22(25)23(26,18-13-15-19(24)16-14-18)17-29(27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-16,26H,2,17H2,1H3
InChIKeyAAHBZKOHFWPIER-UHFFFAOYSA-N
MW412.40 g/mol
LogP3.59
Rot. Bonds7

About ethyl 3-diphenylphosphoryl-2-(4-fluorophenyl)-2-hydroxypropanoate

ethyl 3-diphenylphosphoryl-2-(4-fluorophenyl)-2-hydroxypropanoate (PubChem CID 132569334) has the molecular formula C23H22FO4P and a molecular weight of 412.40 g/mol. Its IUPAC name is ethyl 3-diphenylphosphoryl-2-(4-fluorophenyl)-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-diphenylphosphoryl-2-(4-fluorophenyl)-2-hydroxypropanoate
PubChem CID132569334
Molecular FormulaC23H22FO4P
Molecular Weight412.40 g/mol
Exact Mass412.12
IUPAC Nameethyl 3-diphenylphosphoryl-2-(4-fluorophenyl)-2-hydroxypropanoate
SMILESCCOC(=O)C(O)(CP(=O)(c1ccccc1)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C23H22FO4P/c1-2-28-22(25)23(26,18-13-15-19(24)16-14-18)17-29(27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-16,26H,2,17H2,1H3
InChIKeyAAHBZKOHFWPIER-UHFFFAOYSA-N
XLogP3.59
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-diphenylphosphoryl-2-hydroxy-2-(4-methoxyphenyl)propanoate
CID 132569331
ethyl 3-diphenylphosphoryl-2-hydroxy-2-(4-nitrophenyl)propanoate
CID 132569337
ethyl (2S)-7-(18F)fluoro-2-hydroxy-2-phenylheptanoate
CID 10563763
ethyl 2-(3-fluorophenyl)-2-hydroxybutanoate
CID 114872880
diethyl 2-iodo-2-phenylpropanedioate
CID 168868817
ethyl 2-(4-fluorophenyl)-2-hydroxy-4-oxohexanoate;ethyl 2-(4-fluorophenyl)-2-oxoacetate
CID 161489797
ethyl 2-(4-fluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
CID 23324896
ethyl 3-(4-fluorophenyl)-2,2-dihydroxy-3-oxopropanoate
CID 171482605
ethyl 2-hydroxy-2-methoxy-2-phenylacetate
CID 163409597
ethyl 2-hydroxy-2-(4-hydroxyphenyl)butanoate
CID 62213944
2-(diphenylphosphorylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
CID 164684544
ethyl 2-fluoro-3-(4-fluorophenyl)-3-hydroxybutanoate
CID 79366999

Frequently Asked Questions

What is the IUPAC name of ethyl 3-diphenylphosphoryl-2-(4-fluorophenyl)-2-hydroxypropanoate?
The IUPAC name of ethyl 3-diphenylphosphoryl-2-(4-fluorophenyl)-2-hydroxypropanoate (CID 132569334) is ethyl 3-diphenylphosphoryl-2-(4-fluorophenyl)-2-hydroxypropanoate.
What is the SMILES notation for ethyl 3-diphenylphosphoryl-2-(4-fluorophenyl)-2-hydroxypropanoate?
The canonical SMILES for ethyl 3-diphenylphosphoryl-2-(4-fluorophenyl)-2-hydroxypropanoate is CCOC(=O)C(O)(CP(=O)(c1ccccc1)c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of ethyl 3-diphenylphosphoryl-2-(4-fluorophenyl)-2-hydroxypropanoate?
The InChIKey is AAHBZKOHFWPIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FO4P/c1-2-28-22(25)23(26,18-13-15-19(24)16-14-18)17-29(27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-16,26H,2,17H2,1H3.
What are the key properties of ethyl 3-diphenylphosphoryl-2-(4-fluorophenyl)-2-hydroxypropanoate?
ethyl 3-diphenylphosphoryl-2-(4-fluorophenyl)-2-hydroxypropanoate has a molecular weight of 412.40 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-diphenylphosphoryl-2-(4-fluorophenyl)-2-hydroxypropanoate is sourced from PubChem (CID 132569334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).