ethyl (2E)-2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoate

C15H17FO3 — CID 11579817

IUPACethyl (2E)-2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoate
SMILESCCOC(=O)/C(=C/c1ccc(F)cc1)C(=O)C(C)C
InChIInChI=1S/C15H17FO3/c1-4-19-15(18)13(14(17)10(2)3)9-11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3/b13-9+
InChIKeyLOQOYHQUQSXJCE-UKTHLTGXSA-N
MW264.30 g/mol
LogP3.00
Rot. Bonds5

About ethyl (2E)-2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoate

ethyl (2E)-2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoate (PubChem CID 11579817) has the molecular formula C15H17FO3 and a molecular weight of 264.30 g/mol. Its IUPAC name is ethyl (2E)-2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoate.

Molecular Properties

Compound Nameethyl (2E)-2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoate
PubChem CID11579817
Molecular FormulaC15H17FO3
Molecular Weight264.30 g/mol
Exact Mass264.12
IUPAC Nameethyl (2E)-2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoate
SMILESCCOC(=O)/C(=C/c1ccc(F)cc1)C(=O)C(C)C
InChIInChI=1S/C15H17FO3/c1-4-19-15(18)13(14(17)10(2)3)9-11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3/b13-9+
InChIKeyLOQOYHQUQSXJCE-UKTHLTGXSA-N
XLogP3.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 53.00
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 ethyl (2E)-2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoate?
The IUPAC name of ethyl (2E)-2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoate (CID 11579817) is ethyl (2E)-2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoate.
What is the SMILES notation for ethyl (2E)-2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoate?
The canonical SMILES for ethyl (2E)-2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoate is CCOC(=O)/C(=C/c1ccc(F)cc1)C(=O)C(C)C.
What is the InChIKey of ethyl (2E)-2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoate?
The InChIKey is LOQOYHQUQSXJCE-UKTHLTGXSA-N. The full InChI is InChI=1S/C15H17FO3/c1-4-19-15(18)13(14(17)10(2)3)9-11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3/b13-9+.
What are the key properties of ethyl (2E)-2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoate?
ethyl (2E)-2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoate has a molecular weight of 264.30 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoate is sourced from PubChem (CID 11579817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).