ethyl (2Z)-3-oxo-2-[(2,3,4-trifluorophenyl)methylidene]butanoate

C13H11F3O3 — CID 19838034

IUPACethyl (2Z)-3-oxo-2-[(2,3,4-trifluorophenyl)methylidene]butanoate
SMILESCCOC(=O)/C(=C\c1ccc(F)c(F)c1F)C(C)=O
InChIInChI=1S/C13H11F3O3/c1-3-19-13(18)9(7(2)17)6-8-4-5-10(14)12(16)11(8)15/h4-6H,3H2,1-2H3/b9-6-
InChIKeySMUTUWZVVIXOTB-TWGQIWQCSA-N
MW272.22 g/mol
LogP2.64
Rot. Bonds4

About ethyl (2Z)-3-oxo-2-[(2,3,4-trifluorophenyl)methylidene]butanoate

ethyl (2Z)-3-oxo-2-[(2,3,4-trifluorophenyl)methylidene]butanoate (PubChem CID 19838034) has the molecular formula C13H11F3O3 and a molecular weight of 272.22 g/mol. Its IUPAC name is ethyl (2Z)-3-oxo-2-[(2,3,4-trifluorophenyl)methylidene]butanoate.

Molecular Properties

Compound Nameethyl (2Z)-3-oxo-2-[(2,3,4-trifluorophenyl)methylidene]butanoate
PubChem CID19838034
Molecular FormulaC13H11F3O3
Molecular Weight272.22 g/mol
Exact Mass272.07
IUPAC Nameethyl (2Z)-3-oxo-2-[(2,3,4-trifluorophenyl)methylidene]butanoate
SMILESCCOC(=O)/C(=C\c1ccc(F)c(F)c1F)C(C)=O
InChIInChI=1S/C13H11F3O3/c1-3-19-13(18)9(7(2)17)6-8-4-5-10(14)12(16)11(8)15/h4-6H,3H2,1-2H3/b9-6-
InChIKeySMUTUWZVVIXOTB-TWGQIWQCSA-N
XLogP2.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 52.64
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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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-3-oxo-2-[(2,3,4-trifluorophenyl)methylidene]butanoate?
The IUPAC name of ethyl (2Z)-3-oxo-2-[(2,3,4-trifluorophenyl)methylidene]butanoate (CID 19838034) is ethyl (2Z)-3-oxo-2-[(2,3,4-trifluorophenyl)methylidene]butanoate.
What is the SMILES notation for ethyl (2Z)-3-oxo-2-[(2,3,4-trifluorophenyl)methylidene]butanoate?
The canonical SMILES for ethyl (2Z)-3-oxo-2-[(2,3,4-trifluorophenyl)methylidene]butanoate is CCOC(=O)/C(=C\c1ccc(F)c(F)c1F)C(C)=O.
What is the InChIKey of ethyl (2Z)-3-oxo-2-[(2,3,4-trifluorophenyl)methylidene]butanoate?
The InChIKey is SMUTUWZVVIXOTB-TWGQIWQCSA-N. The full InChI is InChI=1S/C13H11F3O3/c1-3-19-13(18)9(7(2)17)6-8-4-5-10(14)12(16)11(8)15/h4-6H,3H2,1-2H3/b9-6-.
What are the key properties of ethyl (2Z)-3-oxo-2-[(2,3,4-trifluorophenyl)methylidene]butanoate?
ethyl (2Z)-3-oxo-2-[(2,3,4-trifluorophenyl)methylidene]butanoate has a molecular weight of 272.22 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-3-oxo-2-[(2,3,4-trifluorophenyl)methylidene]butanoate is sourced from PubChem (CID 19838034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).