methyl 3-oxo-2-[(3,4,5-trifluorophenyl)methylidene]butanoate

C12H9F3O3 — CID 54409186

IUPACmethyl 3-oxo-2-[(3,4,5-trifluorophenyl)methylidene]butanoate
SMILESCOC(=O)C(=Cc1cc(F)c(F)c(F)c1)C(C)=O
InChIInChI=1S/C12H9F3O3/c1-6(16)8(12(17)18-2)3-7-4-9(13)11(15)10(14)5-7/h3-5H,1-2H3
InChIKeyVSWXHMZFTSMBDQ-UHFFFAOYSA-N
MW258.19 g/mol
LogP2.25
Rot. Bonds3

About methyl 3-oxo-2-[(3,4,5-trifluorophenyl)methylidene]butanoate

methyl 3-oxo-2-[(3,4,5-trifluorophenyl)methylidene]butanoate (PubChem CID 54409186) has the molecular formula C12H9F3O3 and a molecular weight of 258.19 g/mol. Its IUPAC name is methyl 3-oxo-2-[(3,4,5-trifluorophenyl)methylidene]butanoate.

Molecular Properties

Compound Namemethyl 3-oxo-2-[(3,4,5-trifluorophenyl)methylidene]butanoate
PubChem CID54409186
Molecular FormulaC12H9F3O3
Molecular Weight258.19 g/mol
Exact Mass258.05
IUPAC Namemethyl 3-oxo-2-[(3,4,5-trifluorophenyl)methylidene]butanoate
SMILESCOC(=O)C(=Cc1cc(F)c(F)c(F)c1)C(C)=O
InChIInChI=1S/C12H9F3O3/c1-6(16)8(12(17)18-2)3-7-4-9(13)11(15)10(14)5-7/h3-5H,1-2H3
InChIKeyVSWXHMZFTSMBDQ-UHFFFAOYSA-N
XLogP2.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.19
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(E)-3-methyl-4-(3,4,5-trifluorophenyl)but-3-en-2-one
CID 103090935
methyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate
CID 54450868
methyl 3-oxo-2-(pyridin-4-ylmethylidene)butanoate
CID 54058370
(2Z)-4-methoxy-3-oxo-2-[(3,4,5-trifluorophenyl)methylidene]butanoic acid
CID 67624228
methyl 2-[(3-methoxyphenyl)methylidene]-3-oxobutanoate
CID 54100081
methyl (2E)-2-[(3-bromophenyl)methylidene]-3-oxobutanoate
CID 18401861
ethyl (2E)-2-[(3,5-difluorophenyl)methylidene]-3-oxobutanoate
CID 10083633
methyl 3-oxo-2-[(4-prop-2-enoyloxyphenyl)methylidene]butanoate
CID 91295252
2-benzylidene-3-methoxycarbonyl-4-phenylbut-3-enoic acid
CID 4736767
tert-butyl 2-[(3-bromo-5-fluorophenyl)methylidene]-3-oxobutanoate
CID 172610200
methyl (2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxobutanoate
CID 70489657
methyl (2E)-3-oxo-2-(1H-pyrrol-2-ylmethylidene)butanoate
CID 15065252

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-2-[(3,4,5-trifluorophenyl)methylidene]butanoate?
The IUPAC name of methyl 3-oxo-2-[(3,4,5-trifluorophenyl)methylidene]butanoate (CID 54409186) is methyl 3-oxo-2-[(3,4,5-trifluorophenyl)methylidene]butanoate.
What is the SMILES notation for methyl 3-oxo-2-[(3,4,5-trifluorophenyl)methylidene]butanoate?
The canonical SMILES for methyl 3-oxo-2-[(3,4,5-trifluorophenyl)methylidene]butanoate is COC(=O)C(=Cc1cc(F)c(F)c(F)c1)C(C)=O.
What is the InChIKey of methyl 3-oxo-2-[(3,4,5-trifluorophenyl)methylidene]butanoate?
The InChIKey is VSWXHMZFTSMBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3O3/c1-6(16)8(12(17)18-2)3-7-4-9(13)11(15)10(14)5-7/h3-5H,1-2H3.
What are the key properties of methyl 3-oxo-2-[(3,4,5-trifluorophenyl)methylidene]butanoate?
methyl 3-oxo-2-[(3,4,5-trifluorophenyl)methylidene]butanoate has a molecular weight of 258.19 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-2-[(3,4,5-trifluorophenyl)methylidene]butanoate is sourced from PubChem (CID 54409186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).