propan-2-yl (2E)-2-[(2-fluorophenyl)methylidene]-3-oxobutanoate

C14H15FO3 — CID 14278150

IUPACpropan-2-yl (2E)-2-[(2-fluorophenyl)methylidene]-3-oxobutanoate
SMILESCC(=O)/C(=C\c1ccccc1F)C(=O)OC(C)C
InChIInChI=1S/C14H15FO3/c1-9(2)18-14(17)12(10(3)16)8-11-6-4-5-7-13(11)15/h4-9H,1-3H3/b12-8+
InChIKeyVQLWCZORMUXNKP-XYOKQWHBSA-N
MW250.27 g/mol
LogP2.75
Rot. Bonds4

About propan-2-yl (2E)-2-[(2-fluorophenyl)methylidene]-3-oxobutanoate

propan-2-yl (2E)-2-[(2-fluorophenyl)methylidene]-3-oxobutanoate (PubChem CID 14278150) has the molecular formula C14H15FO3 and a molecular weight of 250.27 g/mol. Its IUPAC name is propan-2-yl (2E)-2-[(2-fluorophenyl)methylidene]-3-oxobutanoate.

Molecular Properties

Compound Namepropan-2-yl (2E)-2-[(2-fluorophenyl)methylidene]-3-oxobutanoate
PubChem CID14278150
Molecular FormulaC14H15FO3
Molecular Weight250.27 g/mol
Exact Mass250.10
IUPAC Namepropan-2-yl (2E)-2-[(2-fluorophenyl)methylidene]-3-oxobutanoate
SMILESCC(=O)/C(=C\c1ccccc1F)C(=O)OC(C)C
InChIInChI=1S/C14H15FO3/c1-9(2)18-14(17)12(10(3)16)8-11-6-4-5-7-13(11)15/h4-9H,1-3H3/b12-8+
InChIKeyVQLWCZORMUXNKP-XYOKQWHBSA-N
XLogP2.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.75
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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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2E)-2-[(2-fluorophenyl)methylidene]-3-oxobutanoate?
The IUPAC name of propan-2-yl (2E)-2-[(2-fluorophenyl)methylidene]-3-oxobutanoate (CID 14278150) is propan-2-yl (2E)-2-[(2-fluorophenyl)methylidene]-3-oxobutanoate.
What is the SMILES notation for propan-2-yl (2E)-2-[(2-fluorophenyl)methylidene]-3-oxobutanoate?
The canonical SMILES for propan-2-yl (2E)-2-[(2-fluorophenyl)methylidene]-3-oxobutanoate is CC(=O)/C(=C\c1ccccc1F)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2E)-2-[(2-fluorophenyl)methylidene]-3-oxobutanoate?
The InChIKey is VQLWCZORMUXNKP-XYOKQWHBSA-N. The full InChI is InChI=1S/C14H15FO3/c1-9(2)18-14(17)12(10(3)16)8-11-6-4-5-7-13(11)15/h4-9H,1-3H3/b12-8+.
What are the key properties of propan-2-yl (2E)-2-[(2-fluorophenyl)methylidene]-3-oxobutanoate?
propan-2-yl (2E)-2-[(2-fluorophenyl)methylidene]-3-oxobutanoate has a molecular weight of 250.27 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2E)-2-[(2-fluorophenyl)methylidene]-3-oxobutanoate is sourced from PubChem (CID 14278150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).