tert-butyl 2-[(3-bromo-5-fluorophenyl)methylidene]-3-oxobutanoate

C15H16BrFO3 — CID 172610200

IUPACtert-butyl 2-[(3-bromo-5-fluorophenyl)methylidene]-3-oxobutanoate
SMILESCC(=O)C(=Cc1cc(F)cc(Br)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H16BrFO3/c1-9(18)13(14(19)20-15(2,3)4)7-10-5-11(16)8-12(17)6-10/h5-8H,1-4H3
InChIKeyQSXZEVGQHZSGLQ-UHFFFAOYSA-N
MW343.19 g/mol
LogP3.90
Rot. Bonds3

About tert-butyl 2-[(3-bromo-5-fluorophenyl)methylidene]-3-oxobutanoate

tert-butyl 2-[(3-bromo-5-fluorophenyl)methylidene]-3-oxobutanoate (PubChem CID 172610200) has the molecular formula C15H16BrFO3 and a molecular weight of 343.19 g/mol. Its IUPAC name is tert-butyl 2-[(3-bromo-5-fluorophenyl)methylidene]-3-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 2-[(3-bromo-5-fluorophenyl)methylidene]-3-oxobutanoate
PubChem CID172610200
Molecular FormulaC15H16BrFO3
Molecular Weight343.19 g/mol
Exact Mass342.03
IUPAC Nametert-butyl 2-[(3-bromo-5-fluorophenyl)methylidene]-3-oxobutanoate
SMILESCC(=O)C(=Cc1cc(F)cc(Br)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H16BrFO3/c1-9(18)13(14(19)20-15(2,3)4)7-10-5-11(16)8-12(17)6-10/h5-8H,1-4H3
InChIKeyQSXZEVGQHZSGLQ-UHFFFAOYSA-N
XLogP3.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.19
LogP ≤ 53.90
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 tert-butyl 2-[(3-bromo-5-fluorophenyl)methylidene]-3-oxobutanoate?
The IUPAC name of tert-butyl 2-[(3-bromo-5-fluorophenyl)methylidene]-3-oxobutanoate (CID 172610200) is tert-butyl 2-[(3-bromo-5-fluorophenyl)methylidene]-3-oxobutanoate.
What is the SMILES notation for tert-butyl 2-[(3-bromo-5-fluorophenyl)methylidene]-3-oxobutanoate?
The canonical SMILES for tert-butyl 2-[(3-bromo-5-fluorophenyl)methylidene]-3-oxobutanoate is CC(=O)C(=Cc1cc(F)cc(Br)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(3-bromo-5-fluorophenyl)methylidene]-3-oxobutanoate?
The InChIKey is QSXZEVGQHZSGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFO3/c1-9(18)13(14(19)20-15(2,3)4)7-10-5-11(16)8-12(17)6-10/h5-8H,1-4H3.
What are the key properties of tert-butyl 2-[(3-bromo-5-fluorophenyl)methylidene]-3-oxobutanoate?
tert-butyl 2-[(3-bromo-5-fluorophenyl)methylidene]-3-oxobutanoate has a molecular weight of 343.19 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-bromo-5-fluorophenyl)methylidene]-3-oxobutanoate is sourced from PubChem (CID 172610200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).