methyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate

C12H11FO3 — CID 54450868

IUPACmethyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate
SMILESCOC(=O)C(=Cc1ccccc1F)C(C)=O
InChIInChI=1S/C12H11FO3/c1-8(14)10(12(15)16-2)7-9-5-3-4-6-11(9)13/h3-7H,1-2H3
InChIKeyWUWNQLNRXGERML-UHFFFAOYSA-N
MW222.22 g/mol
LogP1.97
Rot. Bonds3

About methyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate

methyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate (PubChem CID 54450868) has the molecular formula C12H11FO3 and a molecular weight of 222.22 g/mol. Its IUPAC name is methyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate
PubChem CID54450868
Molecular FormulaC12H11FO3
Molecular Weight222.22 g/mol
Exact Mass222.07
IUPAC Namemethyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate
SMILESCOC(=O)C(=Cc1ccccc1F)C(C)=O
InChIInChI=1S/C12H11FO3/c1-8(14)10(12(15)16-2)7-9-5-3-4-6-11(9)13/h3-7H,1-2H3
InChIKeyWUWNQLNRXGERML-UHFFFAOYSA-N
XLogP1.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate
CID 123980908
methyl (2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxobutanoate
CID 70489657
methyl (2E)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
CID 2259865
methyl 3-oxo-2-[(3,4,5-trifluorophenyl)methylidene]butanoate
CID 54409186
dimethyl 2-[(2-bromophenyl)methylidene]propanedioate
CID 121015852
dimethyl 2-[[2-(trifluoromethyl)phenyl]methylidene]propanedioate
CID 122395417
(3E)-6-(dimethylamino)-3-[(2-fluorophenyl)methylidene]hexane-2,4-dione;hydrobromide
CID 54607804
dimethyl 2-[(2-diphenylphosphanylphenyl)methylidene]propanedioate
CID 102157207
methyl 2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate
CID 4283171
methyl (2E)-3-oxo-2-(1H-pyrrol-2-ylmethylidene)butanoate
CID 15065252
methyl (2Z)-3-oxo-2-(thiophen-2-ylmethylidene)butanoate
CID 67842842
methyl 2-[(7-methoxy-1,3-benzodioxol-4-yl)methylidene]-3-oxobutanoate
CID 57301412

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate?
The IUPAC name of methyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate (CID 54450868) is methyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate.
What is the SMILES notation for methyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate?
The canonical SMILES for methyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate is COC(=O)C(=Cc1ccccc1F)C(C)=O.
What is the InChIKey of methyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate?
The InChIKey is WUWNQLNRXGERML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FO3/c1-8(14)10(12(15)16-2)7-9-5-3-4-6-11(9)13/h3-7H,1-2H3.
What are the key properties of methyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate?
methyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate has a molecular weight of 222.22 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate is sourced from PubChem (CID 54450868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).