methyl 2-(4-fluorophenyl)-2-hydroxy-4-oxopentanoate

C12H13FO4 — CID 121003439

IUPACmethyl 2-(4-fluorophenyl)-2-hydroxy-4-oxopentanoate
SMILESCOC(=O)C(O)(CC(C)=O)c1ccc(F)cc1
InChIInChI=1S/C12H13FO4/c1-8(14)7-12(16,11(15)17-2)9-3-5-10(13)6-4-9/h3-6,16H,7H2,1-2H3
InChIKeyCOEJVQOBZRWRKH-UHFFFAOYSA-N
MW240.23 g/mol
LogP1.17
Rot. Bonds4

About methyl 2-(4-fluorophenyl)-2-hydroxy-4-oxopentanoate

methyl 2-(4-fluorophenyl)-2-hydroxy-4-oxopentanoate (PubChem CID 121003439) has the molecular formula C12H13FO4 and a molecular weight of 240.23 g/mol. Its IUPAC name is methyl 2-(4-fluorophenyl)-2-hydroxy-4-oxopentanoate.

Molecular Properties

Compound Namemethyl 2-(4-fluorophenyl)-2-hydroxy-4-oxopentanoate
PubChem CID121003439
Molecular FormulaC12H13FO4
Molecular Weight240.23 g/mol
Exact Mass240.08
IUPAC Namemethyl 2-(4-fluorophenyl)-2-hydroxy-4-oxopentanoate
SMILESCOC(=O)C(O)(CC(C)=O)c1ccc(F)cc1
InChIInChI=1S/C12H13FO4/c1-8(14)7-12(16,11(15)17-2)9-3-5-10(13)6-4-9/h3-6,16H,7H2,1-2H3
InChIKeyCOEJVQOBZRWRKH-UHFFFAOYSA-N
XLogP1.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl mandelate
CID 13050
Atrolactic acid
CID 1303
Methyl benzilate
CID 66159
(S)-Atrolactic acid
CID 445144
(+-)-Methyl mandelate
CID 78066
Mosher's acid
CID 86531
Methyl cyclopentylmandelate
CID 89233
Ethyl diphenylglycolate
CID 96261
2-Hydroxy-2-phenylbutanoic acid
CID 287322
methyl (2S)-2-hydroxy-2-phenylacetate
CID 643570
Methyl cyclobutyl(hydroxy)phenylacetate
CID 14583
3,3,3-Trifluoro-2-hydroxy-2-phenylpropanoic acid
CID 9855943

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluorophenyl)-2-hydroxy-4-oxopentanoate?
The IUPAC name of methyl 2-(4-fluorophenyl)-2-hydroxy-4-oxopentanoate (CID 121003439) is methyl 2-(4-fluorophenyl)-2-hydroxy-4-oxopentanoate.
What is the SMILES notation for methyl 2-(4-fluorophenyl)-2-hydroxy-4-oxopentanoate?
The canonical SMILES for methyl 2-(4-fluorophenyl)-2-hydroxy-4-oxopentanoate is COC(=O)C(O)(CC(C)=O)c1ccc(F)cc1.
What is the InChIKey of methyl 2-(4-fluorophenyl)-2-hydroxy-4-oxopentanoate?
The InChIKey is COEJVQOBZRWRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO4/c1-8(14)7-12(16,11(15)17-2)9-3-5-10(13)6-4-9/h3-6,16H,7H2,1-2H3.
What are the key properties of methyl 2-(4-fluorophenyl)-2-hydroxy-4-oxopentanoate?
methyl 2-(4-fluorophenyl)-2-hydroxy-4-oxopentanoate has a molecular weight of 240.23 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluorophenyl)-2-hydroxy-4-oxopentanoate is sourced from PubChem (CID 121003439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).