(2E)-2-[(4-fluorophenyl)methylidene]-3-oxobutanoic acid

C11H9FO3 — CID 22751234

IUPAC(2E)-2-[(4-fluorophenyl)methylidene]-3-oxobutanoic acid
SMILESCC(=O)/C(=C\c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C11H9FO3/c1-7(13)10(11(14)15)6-8-2-4-9(12)5-3-8/h2-6H,1H3,(H,14,15)/b10-6+
InChIKeyJMUBNNKNIBTTFA-UXBLZVDNSA-N
MW208.19 g/mol
LogP1.88
Rot. Bonds3

About (2E)-2-[(4-fluorophenyl)methylidene]-3-oxobutanoic acid

(2E)-2-[(4-fluorophenyl)methylidene]-3-oxobutanoic acid (PubChem CID 22751234) has the molecular formula C11H9FO3 and a molecular weight of 208.19 g/mol. Its IUPAC name is (2E)-2-[(4-fluorophenyl)methylidene]-3-oxobutanoic acid.

Molecular Properties

Compound Name(2E)-2-[(4-fluorophenyl)methylidene]-3-oxobutanoic acid
PubChem CID22751234
Molecular FormulaC11H9FO3
Molecular Weight208.19 g/mol
Exact Mass208.05
IUPAC Name(2E)-2-[(4-fluorophenyl)methylidene]-3-oxobutanoic acid
SMILESCC(=O)/C(=C\c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C11H9FO3/c1-7(13)10(11(14)15)6-8-2-4-9(12)5-3-8/h2-6H,1H3,(H,14,15)/b10-6+
InChIKeyJMUBNNKNIBTTFA-UXBLZVDNSA-N
XLogP1.88
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.19
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4-fluorophenyl)methylidene]-3-oxobutanoic acid?
The IUPAC name of (2E)-2-[(4-fluorophenyl)methylidene]-3-oxobutanoic acid (CID 22751234) is (2E)-2-[(4-fluorophenyl)methylidene]-3-oxobutanoic acid.
What is the SMILES notation for (2E)-2-[(4-fluorophenyl)methylidene]-3-oxobutanoic acid?
The canonical SMILES for (2E)-2-[(4-fluorophenyl)methylidene]-3-oxobutanoic acid is CC(=O)/C(=C\c1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2E)-2-[(4-fluorophenyl)methylidene]-3-oxobutanoic acid?
The InChIKey is JMUBNNKNIBTTFA-UXBLZVDNSA-N. The full InChI is InChI=1S/C11H9FO3/c1-7(13)10(11(14)15)6-8-2-4-9(12)5-3-8/h2-6H,1H3,(H,14,15)/b10-6+.
What are the key properties of (2E)-2-[(4-fluorophenyl)methylidene]-3-oxobutanoic acid?
(2E)-2-[(4-fluorophenyl)methylidene]-3-oxobutanoic acid has a molecular weight of 208.19 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-fluorophenyl)methylidene]-3-oxobutanoic acid is sourced from PubChem (CID 22751234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).