(2Z)-4-methoxy-3-oxo-2-[(3,4,5-trifluorophenyl)methylidene]butanoic acid

C12H9F3O4 — CID 67624228

IUPAC(2Z)-4-methoxy-3-oxo-2-[(3,4,5-trifluorophenyl)methylidene]butanoic acid
SMILESCOCC(=O)/C(=C/c1cc(F)c(F)c(F)c1)C(=O)O
InChIInChI=1S/C12H9F3O4/c1-19-5-10(16)7(12(17)18)2-6-3-8(13)11(15)9(14)4-6/h2-4H,5H2,1H3,(H,17,18)/b7-2-
InChIKeyLLNIIUYZIPYSOR-UQCOIBPSSA-N
MW274.19 g/mol
LogP1.79
Rot. Bonds5

About (2Z)-4-methoxy-3-oxo-2-[(3,4,5-trifluorophenyl)methylidene]butanoic acid

(2Z)-4-methoxy-3-oxo-2-[(3,4,5-trifluorophenyl)methylidene]butanoic acid (PubChem CID 67624228) has the molecular formula C12H9F3O4 and a molecular weight of 274.19 g/mol. Its IUPAC name is (2Z)-4-methoxy-3-oxo-2-[(3,4,5-trifluorophenyl)methylidene]butanoic acid.

Molecular Properties

Compound Name(2Z)-4-methoxy-3-oxo-2-[(3,4,5-trifluorophenyl)methylidene]butanoic acid
PubChem CID67624228
Molecular FormulaC12H9F3O4
Molecular Weight274.19 g/mol
Exact Mass274.05
IUPAC Name(2Z)-4-methoxy-3-oxo-2-[(3,4,5-trifluorophenyl)methylidene]butanoic acid
SMILESCOCC(=O)/C(=C/c1cc(F)c(F)c(F)c1)C(=O)O
InChIInChI=1S/C12H9F3O4/c1-19-5-10(16)7(12(17)18)2-6-3-8(13)11(15)9(14)4-6/h2-4H,5H2,1H3,(H,17,18)/b7-2-
InChIKeyLLNIIUYZIPYSOR-UQCOIBPSSA-N
XLogP1.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 51.79
H-Bond Donors ≤ 51
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 (2Z)-4-methoxy-3-oxo-2-[(3,4,5-trifluorophenyl)methylidene]butanoic acid?
The IUPAC name of (2Z)-4-methoxy-3-oxo-2-[(3,4,5-trifluorophenyl)methylidene]butanoic acid (CID 67624228) is (2Z)-4-methoxy-3-oxo-2-[(3,4,5-trifluorophenyl)methylidene]butanoic acid.
What is the SMILES notation for (2Z)-4-methoxy-3-oxo-2-[(3,4,5-trifluorophenyl)methylidene]butanoic acid?
The canonical SMILES for (2Z)-4-methoxy-3-oxo-2-[(3,4,5-trifluorophenyl)methylidene]butanoic acid is COCC(=O)/C(=C/c1cc(F)c(F)c(F)c1)C(=O)O.
What is the InChIKey of (2Z)-4-methoxy-3-oxo-2-[(3,4,5-trifluorophenyl)methylidene]butanoic acid?
The InChIKey is LLNIIUYZIPYSOR-UQCOIBPSSA-N. The full InChI is InChI=1S/C12H9F3O4/c1-19-5-10(16)7(12(17)18)2-6-3-8(13)11(15)9(14)4-6/h2-4H,5H2,1H3,(H,17,18)/b7-2-.
What are the key properties of (2Z)-4-methoxy-3-oxo-2-[(3,4,5-trifluorophenyl)methylidene]butanoic acid?
(2Z)-4-methoxy-3-oxo-2-[(3,4,5-trifluorophenyl)methylidene]butanoic acid has a molecular weight of 274.19 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-methoxy-3-oxo-2-[(3,4,5-trifluorophenyl)methylidene]butanoic acid is sourced from PubChem (CID 67624228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).