methyl (2Z)-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]pentanoate

C14H13F3O3 — CID 101336963

IUPACmethyl (2Z)-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]pentanoate
SMILESCCC(=O)/C(=C/c1ccccc1C(F)(F)F)C(=O)OC
InChIInChI=1S/C14H13F3O3/c1-3-12(18)10(13(19)20-2)8-9-6-4-5-7-11(9)14(15,16)17/h4-8H,3H2,1-2H3/b10-8-
InChIKeyGQEPJQUCDPWHJW-NTMALXAHSA-N
MW286.25 g/mol
LogP3.24
Rot. Bonds4

About methyl (2Z)-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]pentanoate

methyl (2Z)-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]pentanoate (PubChem CID 101336963) has the molecular formula C14H13F3O3 and a molecular weight of 286.25 g/mol. Its IUPAC name is methyl (2Z)-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]pentanoate.

Molecular Properties

Compound Namemethyl (2Z)-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]pentanoate
PubChem CID101336963
Molecular FormulaC14H13F3O3
Molecular Weight286.25 g/mol
Exact Mass286.08
IUPAC Namemethyl (2Z)-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]pentanoate
SMILESCCC(=O)/C(=C/c1ccccc1C(F)(F)F)C(=O)OC
InChIInChI=1S/C14H13F3O3/c1-3-12(18)10(13(19)20-2)8-9-6-4-5-7-11(9)14(15,16)17/h4-8H,3H2,1-2H3/b10-8-
InChIKeyGQEPJQUCDPWHJW-NTMALXAHSA-N
XLogP3.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 53.24
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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Related Compounds

dimethyl 2-[[2-(trifluoromethyl)phenyl]methylidene]propanedioate
CID 122395417
ethyl 4-methylsulfanyl-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoate
CID 57253712
3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoic acid
CID 54559170
(2Z)-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoic acid
CID 70043020
N,N'-bis(2-methoxyphenyl)-2-[[2-(trifluoromethyl)phenyl]methylidene]propanediamide
CID 2369819
methyl (2E)-2-[(4-fluorophenyl)methylidene]-3-oxopentanoate
CID 15924232
methyl 2-oxo-3-[2-(trifluoromethyl)phenyl]propanoate
CID 18370722
methyl (Z)-2-ethyl-4-[2-(trifluoromethyl)anilino]but-2-enoate
CID 103232098
methyl 3-phenyl-2-[2-(trifluoromethyl)benzoyl]prop-2-enoate
CID 54040645
dimethyl 2-[(2-bromophenyl)methylidene]propanedioate
CID 121015852
methyl 4-ethoxy-2-[(2-methylsulfanylphenyl)methylidene]-3-oxobutanoate
CID 54285609
methyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate
CID 54450868

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]pentanoate?
The IUPAC name of methyl (2Z)-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]pentanoate (CID 101336963) is methyl (2Z)-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]pentanoate.
What is the SMILES notation for methyl (2Z)-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]pentanoate?
The canonical SMILES for methyl (2Z)-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]pentanoate is CCC(=O)/C(=C/c1ccccc1C(F)(F)F)C(=O)OC.
What is the InChIKey of methyl (2Z)-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]pentanoate?
The InChIKey is GQEPJQUCDPWHJW-NTMALXAHSA-N. The full InChI is InChI=1S/C14H13F3O3/c1-3-12(18)10(13(19)20-2)8-9-6-4-5-7-11(9)14(15,16)17/h4-8H,3H2,1-2H3/b10-8-.
What are the key properties of methyl (2Z)-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]pentanoate?
methyl (2Z)-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]pentanoate has a molecular weight of 286.25 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]pentanoate is sourced from PubChem (CID 101336963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).