diethyl 2-[1-(3-fluorophenyl)-1-hydroxyethyl]propanedioate

C15H19FO5 — CID 62395295

IUPACdiethyl 2-[1-(3-fluorophenyl)-1-hydroxyethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)(O)c1cccc(F)c1
InChIInChI=1S/C15H19FO5/c1-4-20-13(17)12(14(18)21-5-2)15(3,19)10-7-6-8-11(16)9-10/h6-9,12,19H,4-5H2,1-3H3
InChIKeyLLCRDSXNMBFFPU-UHFFFAOYSA-N
MW298.31 g/mol
LogP1.78
Rot. Bonds6

About diethyl 2-[1-(3-fluorophenyl)-1-hydroxyethyl]propanedioate

diethyl 2-[1-(3-fluorophenyl)-1-hydroxyethyl]propanedioate (PubChem CID 62395295) has the molecular formula C15H19FO5 and a molecular weight of 298.31 g/mol. Its IUPAC name is diethyl 2-[1-(3-fluorophenyl)-1-hydroxyethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[1-(3-fluorophenyl)-1-hydroxyethyl]propanedioate
PubChem CID62395295
Molecular FormulaC15H19FO5
Molecular Weight298.31 g/mol
Exact Mass298.12
IUPAC Namediethyl 2-[1-(3-fluorophenyl)-1-hydroxyethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)(O)c1cccc(F)c1
InChIInChI=1S/C15H19FO5/c1-4-20-13(17)12(14(18)21-5-2)15(3,19)10-7-6-8-11(16)9-10/h6-9,12,19H,4-5H2,1-3H3
InChIKeyLLCRDSXNMBFFPU-UHFFFAOYSA-N
XLogP1.78
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-fluoro-3-(3-fluorophenyl)-3-hydroxybutanoate
CID 79367020
ethyl 2-(3-fluorophenyl)-2-hydroxybutanoate
CID 114872880
diethyl 2-ethyl-2-(3-fluorophenyl)propanedioate
CID 103973181
ethyl 2-[(3-fluorophenyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537667
ethyl 2-fluoro-3-(4-fluorophenyl)-3-hydroxybutanoate
CID 79366999
(2S)-2-(3-fluorophenyl)pentan-2-ol
CID 93299056
2-(3-fluorophenyl)-2-hydroxypropanamide
CID 62213418
ethyl 2-[1-(3-chlorophenyl)-1-hydroxyethyl]pentanoate
CID 83042781
ethyl 2-fluoro-2-(3-fluorophenoxy)acetate
CID 79356645
ethyl 3-(3-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62397600
diethyl 2-[2-(3-bromo-4-fluorophenyl)propan-2-yl]propanedioate
CID 170948751
ethyl 2-(3-fluorophenyl)-2-piperazin-1-ylpropanoate
CID 61002608

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[1-(3-fluorophenyl)-1-hydroxyethyl]propanedioate?
The IUPAC name of diethyl 2-[1-(3-fluorophenyl)-1-hydroxyethyl]propanedioate (CID 62395295) is diethyl 2-[1-(3-fluorophenyl)-1-hydroxyethyl]propanedioate.
What is the SMILES notation for diethyl 2-[1-(3-fluorophenyl)-1-hydroxyethyl]propanedioate?
The canonical SMILES for diethyl 2-[1-(3-fluorophenyl)-1-hydroxyethyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(C)(O)c1cccc(F)c1.
What is the InChIKey of diethyl 2-[1-(3-fluorophenyl)-1-hydroxyethyl]propanedioate?
The InChIKey is LLCRDSXNMBFFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO5/c1-4-20-13(17)12(14(18)21-5-2)15(3,19)10-7-6-8-11(16)9-10/h6-9,12,19H,4-5H2,1-3H3.
What are the key properties of diethyl 2-[1-(3-fluorophenyl)-1-hydroxyethyl]propanedioate?
diethyl 2-[1-(3-fluorophenyl)-1-hydroxyethyl]propanedioate has a molecular weight of 298.31 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[1-(3-fluorophenyl)-1-hydroxyethyl]propanedioate is sourced from PubChem (CID 62395295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).