methyl 2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enoate

C12H9F3O3 — CID 170699526

IUPACmethyl 2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enoate
SMILESCOC(=O)C(=O)C=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H9F3O3/c1-18-11(17)10(16)7-4-8-2-5-9(6-3-8)12(13,14)15/h2-7H,1H3
InChIKeyUNSPXVQSZQPQHB-UHFFFAOYSA-N
MW258.19 g/mol
LogP2.46
Rot. Bonds3

About methyl 2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enoate

methyl 2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enoate (PubChem CID 170699526) has the molecular formula C12H9F3O3 and a molecular weight of 258.19 g/mol. Its IUPAC name is methyl 2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enoate.

Molecular Properties

Compound Namemethyl 2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enoate
PubChem CID170699526
Molecular FormulaC12H9F3O3
Molecular Weight258.19 g/mol
Exact Mass258.05
IUPAC Namemethyl 2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enoate
SMILESCOC(=O)C(=O)C=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H9F3O3/c1-18-11(17)10(16)7-4-8-2-5-9(6-3-8)12(13,14)15/h2-7H,1H3
InChIKeyUNSPXVQSZQPQHB-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enoate?
The IUPAC name of methyl 2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enoate (CID 170699526) is methyl 2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enoate.
What is the SMILES notation for methyl 2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enoate?
The canonical SMILES for methyl 2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enoate is COC(=O)C(=O)C=Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enoate?
The InChIKey is UNSPXVQSZQPQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3O3/c1-18-11(17)10(16)7-4-8-2-5-9(6-3-8)12(13,14)15/h2-7H,1H3.
What are the key properties of methyl 2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enoate?
methyl 2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enoate has a molecular weight of 258.19 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enoate is sourced from PubChem (CID 170699526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).