methyl 5-(4-fluorophenyl)-5-hydroxy-3-oxopentanoate

C12H13FO4 — CID 53235616

IUPACmethyl 5-(4-fluorophenyl)-5-hydroxy-3-oxopentanoate
SMILESCOC(=O)CC(=O)CC(O)c1ccc(F)cc1
InChIInChI=1S/C12H13FO4/c1-17-12(16)7-10(14)6-11(15)8-2-4-9(13)5-3-8/h2-5,11,15H,6-7H2,1H3
InChIKeyQHOQFXJWYKVJFJ-UHFFFAOYSA-N
MW240.23 g/mol
LogP1.38
Rot. Bonds5

About methyl 5-(4-fluorophenyl)-5-hydroxy-3-oxopentanoate

methyl 5-(4-fluorophenyl)-5-hydroxy-3-oxopentanoate (PubChem CID 53235616) has the molecular formula C12H13FO4 and a molecular weight of 240.23 g/mol. Its IUPAC name is methyl 5-(4-fluorophenyl)-5-hydroxy-3-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-(4-fluorophenyl)-5-hydroxy-3-oxopentanoate
PubChem CID53235616
Molecular FormulaC12H13FO4
Molecular Weight240.23 g/mol
Exact Mass240.08
IUPAC Namemethyl 5-(4-fluorophenyl)-5-hydroxy-3-oxopentanoate
SMILESCOC(=O)CC(=O)CC(O)c1ccc(F)cc1
InChIInChI=1S/C12H13FO4/c1-17-12(16)7-10(14)6-11(15)8-2-4-9(13)5-3-8/h2-5,11,15H,6-7H2,1H3
InChIKeyQHOQFXJWYKVJFJ-UHFFFAOYSA-N
XLogP1.38
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-hydroxy-3-oxo-5-phenylpentanoate
CID 11020460
(1S)-1-(4-fluorophenyl)-1-hydroxypentan-3-one
CID 174650896
(4S)-4-(4-fluorophenyl)-4-hydroxybutan-2-one
CID 93049323
methyl (3R)-3-(3,4-difluorophenyl)-3-hydroxypropanoate
CID 138605518
(3R)-3-(4-fluorophenyl)-3-hydroxypropanoic acid
CID 89304540
methyl (3R)-3-(4-fluorophenyl)-5-hydroxypentanoate
CID 11379134
methyl (3R)-3-hydroxy-3-(4-methylphenyl)propanoate
CID 15081579
dimethyl (2R)-2-(4-fluorophenyl)butanedioate
CID 94675067
methyl 3-(3,5-difluorophenyl)-3-hydroxypropanoate
CID 19770417
ethyl 5-hydroxy-3-oxo-5-pyridin-4-ylpentanoate
CID 71733856
methyl 2-[cyanomethyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]acetate
CID 111757432
methyl 2-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-2-methylpropanoate
CID 111109844

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-fluorophenyl)-5-hydroxy-3-oxopentanoate?
The IUPAC name of methyl 5-(4-fluorophenyl)-5-hydroxy-3-oxopentanoate (CID 53235616) is methyl 5-(4-fluorophenyl)-5-hydroxy-3-oxopentanoate.
What is the SMILES notation for methyl 5-(4-fluorophenyl)-5-hydroxy-3-oxopentanoate?
The canonical SMILES for methyl 5-(4-fluorophenyl)-5-hydroxy-3-oxopentanoate is COC(=O)CC(=O)CC(O)c1ccc(F)cc1.
What is the InChIKey of methyl 5-(4-fluorophenyl)-5-hydroxy-3-oxopentanoate?
The InChIKey is QHOQFXJWYKVJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO4/c1-17-12(16)7-10(14)6-11(15)8-2-4-9(13)5-3-8/h2-5,11,15H,6-7H2,1H3.
What are the key properties of methyl 5-(4-fluorophenyl)-5-hydroxy-3-oxopentanoate?
methyl 5-(4-fluorophenyl)-5-hydroxy-3-oxopentanoate has a molecular weight of 240.23 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-fluorophenyl)-5-hydroxy-3-oxopentanoate is sourced from PubChem (CID 53235616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).