ethyl 2-(4-fluorophenyl)-2-hydroxy-4-oxohexanoate;ethyl 2-(4-fluorophenyl)-2-oxoacetate

C24H26F2O7 — CID 161489797

IUPACethyl 2-(4-fluorophenyl)-2-hydroxy-4-oxohexanoate;ethyl 2-(4-fluorophenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(F)cc1.CCOC(=O)C(O)(CC(=O)CC)c1ccc(F)cc1
InChIInChI=1S/C14H17FO4.C10H9FO3/c1-3-12(16)9-14(18,13(17)19-4-2)10-5-7-11(15)8-6-10;1-2-14-10(13)9(12)7-3-5-8(11)6-4-7/h5-8,18H,3-4,9H2,1-2H3;3-6H,2H2,1H3
InChIKeyWFLMXLMITSHXKY-UHFFFAOYSA-N
MW464.46 g/mol
LogP3.52
Rot. Bonds9

About ethyl 2-(4-fluorophenyl)-2-hydroxy-4-oxohexanoate;ethyl 2-(4-fluorophenyl)-2-oxoacetate

ethyl 2-(4-fluorophenyl)-2-hydroxy-4-oxohexanoate;ethyl 2-(4-fluorophenyl)-2-oxoacetate (PubChem CID 161489797) has the molecular formula C24H26F2O7 and a molecular weight of 464.46 g/mol. Its IUPAC name is ethyl 2-(4-fluorophenyl)-2-hydroxy-4-oxohexanoate;ethyl 2-(4-fluorophenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(4-fluorophenyl)-2-hydroxy-4-oxohexanoate;ethyl 2-(4-fluorophenyl)-2-oxoacetate
PubChem CID161489797
Molecular FormulaC24H26F2O7
Molecular Weight464.46 g/mol
Exact Mass464.16
IUPAC Nameethyl 2-(4-fluorophenyl)-2-hydroxy-4-oxohexanoate;ethyl 2-(4-fluorophenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(F)cc1.CCOC(=O)C(O)(CC(=O)CC)c1ccc(F)cc1
InChIInChI=1S/C14H17FO4.C10H9FO3/c1-3-12(16)9-14(18,13(17)19-4-2)10-5-7-11(15)8-6-10;1-2-14-10(13)9(12)7-3-5-8(11)6-4-7/h5-8,18H,3-4,9H2,1-2H3;3-6H,2H2,1H3
InChIKeyWFLMXLMITSHXKY-UHFFFAOYSA-N
XLogP3.52
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.46
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 171482605
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ethyl 2-(4-hydroxyphenyl)-2-oxoacetate
CID 11715332
ethyl 2-(4-fluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
CID 23324896
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CID 114872880
ethyl 2-hydroxy-2-(4-hydroxyphenyl)butanoate
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ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl 2-[4-[ethyl-(4-fluorobenzoyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 3761867
ethyl 2-fluoro-3-(4-fluorophenyl)-3-hydroxybutanoate
CID 79366999
ethyl (Z)-2-(4-fluorobenzoyl)-4-methylpent-2-enoate
CID 57329845
ethyl 2-(4-bromophenyl)-2-hydroxybutanoate
CID 62215036
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CID 60786506

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluorophenyl)-2-hydroxy-4-oxohexanoate;ethyl 2-(4-fluorophenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(4-fluorophenyl)-2-hydroxy-4-oxohexanoate;ethyl 2-(4-fluorophenyl)-2-oxoacetate (CID 161489797) is ethyl 2-(4-fluorophenyl)-2-hydroxy-4-oxohexanoate;ethyl 2-(4-fluorophenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(4-fluorophenyl)-2-hydroxy-4-oxohexanoate;ethyl 2-(4-fluorophenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(4-fluorophenyl)-2-hydroxy-4-oxohexanoate;ethyl 2-(4-fluorophenyl)-2-oxoacetate is CCOC(=O)C(=O)c1ccc(F)cc1.CCOC(=O)C(O)(CC(=O)CC)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-(4-fluorophenyl)-2-hydroxy-4-oxohexanoate;ethyl 2-(4-fluorophenyl)-2-oxoacetate?
The InChIKey is WFLMXLMITSHXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO4.C10H9FO3/c1-3-12(16)9-14(18,13(17)19-4-2)10-5-7-11(15)8-6-10;1-2-14-10(13)9(12)7-3-5-8(11)6-4-7/h5-8,18H,3-4,9H2,1-2H3;3-6H,2H2,1H3.
What are the key properties of ethyl 2-(4-fluorophenyl)-2-hydroxy-4-oxohexanoate;ethyl 2-(4-fluorophenyl)-2-oxoacetate?
ethyl 2-(4-fluorophenyl)-2-hydroxy-4-oxohexanoate;ethyl 2-(4-fluorophenyl)-2-oxoacetate has a molecular weight of 464.46 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluorophenyl)-2-hydroxy-4-oxohexanoate;ethyl 2-(4-fluorophenyl)-2-oxoacetate is sourced from PubChem (CID 161489797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).