ethyl 3-(4-fluorophenyl)-2,2-dihydroxy-3-oxopropanoate

C11H11FO5 — CID 171482605

IUPACethyl 3-(4-fluorophenyl)-2,2-dihydroxy-3-oxopropanoate
SMILESCCOC(=O)C(O)(O)C(=O)c1ccc(F)cc1
InChIInChI=1S/C11H11FO5/c1-2-17-10(14)11(15,16)9(13)7-3-5-8(12)6-4-7/h3-6,15-16H,2H2,1H3
InChIKeyDQVPCPOQBUUSJS-UHFFFAOYSA-N
MW242.20 g/mol
LogP0.25
Rot. Bonds4

About ethyl 3-(4-fluorophenyl)-2,2-dihydroxy-3-oxopropanoate

ethyl 3-(4-fluorophenyl)-2,2-dihydroxy-3-oxopropanoate (PubChem CID 171482605) has the molecular formula C11H11FO5 and a molecular weight of 242.20 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-2,2-dihydroxy-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)-2,2-dihydroxy-3-oxopropanoate
PubChem CID171482605
Molecular FormulaC11H11FO5
Molecular Weight242.20 g/mol
Exact Mass242.06
IUPAC Nameethyl 3-(4-fluorophenyl)-2,2-dihydroxy-3-oxopropanoate
SMILESCCOC(=O)C(O)(O)C(=O)c1ccc(F)cc1
InChIInChI=1S/C11H11FO5/c1-2-17-10(14)11(15,16)9(13)7-3-5-8(12)6-4-7/h3-6,15-16H,2H2,1H3
InChIKeyDQVPCPOQBUUSJS-UHFFFAOYSA-N
XLogP0.25
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3,3,3-trifluoro-2-(4-fluorophenoxy)-2-(trifluoromethyl)propanoate
CID 13384233
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ethyl (4S)-2,2-difluoro-4,5-bis(4-fluorophenyl)-5-oxopentanoate
CID 122395328
2-amino-2-ethyl-1-(4-fluorophenyl)butan-1-one
CID 116592648
ethyl (Z)-4-bromo-2,2-difluoro-4-(4-fluorophenyl)but-3-enoate
CID 125477866
ethyl 3-(4-bromophenyl)-2-chloro-2-fluoro-3-oxopropanoate
CID 102053892
2-ethyl-1-(4-fluorophenyl)-2-methoxybutan-1-one
CID 116747607
ethyl 2-cyano-3-(4-fluorophenyl)-3-oxopropanoate
CID 45156696
ethyl 3-(4-fluorophenyl)-2-hydroxybut-3-enoate
CID 121013432
ethyl 2-(4-fluorophenyl)-2-hydroxy-4-oxohexanoate;ethyl 2-(4-fluorophenyl)-2-oxoacetate
CID 161489797
ethyl 2,2-difluoro-3-(5-fluoro-2-pyridinyl)-3-oxopropanoate
CID 79713225
ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane
CID 174275035

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorophenyl)-2,2-dihydroxy-3-oxopropanoate?
The IUPAC name of ethyl 3-(4-fluorophenyl)-2,2-dihydroxy-3-oxopropanoate (CID 171482605) is ethyl 3-(4-fluorophenyl)-2,2-dihydroxy-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)-2,2-dihydroxy-3-oxopropanoate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)-2,2-dihydroxy-3-oxopropanoate is CCOC(=O)C(O)(O)C(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 3-(4-fluorophenyl)-2,2-dihydroxy-3-oxopropanoate?
The InChIKey is DQVPCPOQBUUSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO5/c1-2-17-10(14)11(15,16)9(13)7-3-5-8(12)6-4-7/h3-6,15-16H,2H2,1H3.
What are the key properties of ethyl 3-(4-fluorophenyl)-2,2-dihydroxy-3-oxopropanoate?
ethyl 3-(4-fluorophenyl)-2,2-dihydroxy-3-oxopropanoate has a molecular weight of 242.20 g/mol, XLogP of 0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)-2,2-dihydroxy-3-oxopropanoate is sourced from PubChem (CID 171482605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).