prop-2-enyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate

C14H13FO3 — CID 123980908

IUPACprop-2-enyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate
SMILESC=CCOC(=O)C(=Cc1ccccc1F)C(C)=O
InChIInChI=1S/C14H13FO3/c1-3-8-18-14(17)12(10(2)16)9-11-6-4-5-7-13(11)15/h3-7,9H,1,8H2,2H3
InChIKeyAQIQCARTIORDMD-UHFFFAOYSA-N
MW248.25 g/mol
LogP2.53
Rot. Bonds5

About prop-2-enyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate

prop-2-enyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate (PubChem CID 123980908) has the molecular formula C14H13FO3 and a molecular weight of 248.25 g/mol. Its IUPAC name is prop-2-enyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate.

Molecular Properties

Compound Nameprop-2-enyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate
PubChem CID123980908
Molecular FormulaC14H13FO3
Molecular Weight248.25 g/mol
Exact Mass248.08
IUPAC Nameprop-2-enyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate
SMILESC=CCOC(=O)C(=Cc1ccccc1F)C(C)=O
InChIInChI=1S/C14H13FO3/c1-3-8-18-14(17)12(10(2)16)9-11-6-4-5-7-13(11)15/h3-7,9H,1,8H2,2H3
InChIKeyAQIQCARTIORDMD-UHFFFAOYSA-N
XLogP2.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze prop-2-enyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

prop-2-enyl 2-[(2-chlorophenyl)methylidene]-3-oxobutanoate
CID 70607922
methyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate
CID 54450868
(3E)-6-(dimethylamino)-3-[(2-fluorophenyl)methylidene]hexane-2,4-dione;hydrobromide
CID 54607804
prop-2-enyl 2-(diphenyl-λ4-sulfanylidene)-3-oxobutanoate
CID 102259707
ethyl (2E)-3-oxo-2-[[2-(sulfinylmethyl)phenyl]methylidene]butanoate
CID 88795907
methyl (2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxobutanoate
CID 70489657
bis(prop-2-enyl) benzene-1,2-dicarboxylate
CID 8560
[(E)-3-(2-fluorophenyl)-2-methoxycarbonylprop-2-enyl] 2-aminobenzoate
CID 102164780
bis(prop-2-enyl) benzene-1,2-dicarboxylate;hydron
CID 174523101
ethyl (2Z)-2-[(3-fluorophenyl)methylidene]-3-oxobutanoate
CID 5388615
[(E)-3-(2-fluorophenyl)prop-2-enyl] methyl carbonate
CID 101422727
nonyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
CID 19844787

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate?
The IUPAC name of prop-2-enyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate (CID 123980908) is prop-2-enyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate.
What is the SMILES notation for prop-2-enyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate?
The canonical SMILES for prop-2-enyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate is C=CCOC(=O)C(=Cc1ccccc1F)C(C)=O.
What is the InChIKey of prop-2-enyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate?
The InChIKey is AQIQCARTIORDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FO3/c1-3-8-18-14(17)12(10(2)16)9-11-6-4-5-7-13(11)15/h3-7,9H,1,8H2,2H3.
What are the key properties of prop-2-enyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate?
prop-2-enyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate has a molecular weight of 248.25 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate is sourced from PubChem (CID 123980908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).