methyl 4-methoxy-3-oxo-2-[(2,3,6-trifluorophenyl)methylidene]butanoate

C13H11F3O4 — CID 54348250

IUPACmethyl 4-methoxy-3-oxo-2-[(2,3,6-trifluorophenyl)methylidene]butanoate
SMILESCOCC(=O)C(=Cc1c(F)ccc(F)c1F)C(=O)OC
InChIInChI=1S/C13H11F3O4/c1-19-6-11(17)8(13(18)20-2)5-7-9(14)3-4-10(15)12(7)16/h3-5H,6H2,1-2H3
InChIKeyUDVFPSGGTCBWAD-UHFFFAOYSA-N
MW288.22 g/mol
LogP1.88
Rot. Bonds5

About methyl 4-methoxy-3-oxo-2-[(2,3,6-trifluorophenyl)methylidene]butanoate

methyl 4-methoxy-3-oxo-2-[(2,3,6-trifluorophenyl)methylidene]butanoate (PubChem CID 54348250) has the molecular formula C13H11F3O4 and a molecular weight of 288.22 g/mol. Its IUPAC name is methyl 4-methoxy-3-oxo-2-[(2,3,6-trifluorophenyl)methylidene]butanoate.

Molecular Properties

Compound Namemethyl 4-methoxy-3-oxo-2-[(2,3,6-trifluorophenyl)methylidene]butanoate
PubChem CID54348250
Molecular FormulaC13H11F3O4
Molecular Weight288.22 g/mol
Exact Mass288.06
IUPAC Namemethyl 4-methoxy-3-oxo-2-[(2,3,6-trifluorophenyl)methylidene]butanoate
SMILESCOCC(=O)C(=Cc1c(F)ccc(F)c1F)C(=O)OC
InChIInChI=1S/C13H11F3O4/c1-19-6-11(17)8(13(18)20-2)5-7-9(14)3-4-10(15)12(7)16/h3-5H,6H2,1-2H3
InChIKeyUDVFPSGGTCBWAD-UHFFFAOYSA-N
XLogP1.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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 methyl 4-methoxy-3-oxo-2-[(2,3,6-trifluorophenyl)methylidene]butanoate?
The IUPAC name of methyl 4-methoxy-3-oxo-2-[(2,3,6-trifluorophenyl)methylidene]butanoate (CID 54348250) is methyl 4-methoxy-3-oxo-2-[(2,3,6-trifluorophenyl)methylidene]butanoate.
What is the SMILES notation for methyl 4-methoxy-3-oxo-2-[(2,3,6-trifluorophenyl)methylidene]butanoate?
The canonical SMILES for methyl 4-methoxy-3-oxo-2-[(2,3,6-trifluorophenyl)methylidene]butanoate is COCC(=O)C(=Cc1c(F)ccc(F)c1F)C(=O)OC.
What is the InChIKey of methyl 4-methoxy-3-oxo-2-[(2,3,6-trifluorophenyl)methylidene]butanoate?
The InChIKey is UDVFPSGGTCBWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O4/c1-19-6-11(17)8(13(18)20-2)5-7-9(14)3-4-10(15)12(7)16/h3-5H,6H2,1-2H3.
What are the key properties of methyl 4-methoxy-3-oxo-2-[(2,3,6-trifluorophenyl)methylidene]butanoate?
methyl 4-methoxy-3-oxo-2-[(2,3,6-trifluorophenyl)methylidene]butanoate has a molecular weight of 288.22 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-3-oxo-2-[(2,3,6-trifluorophenyl)methylidene]butanoate is sourced from PubChem (CID 54348250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).