methyl 2-[(3,4-difluorophenyl)methylidene]-4-methoxy-3-oxobutanoate

C13H12F2O4 — CID 54115946

IUPACmethyl 2-[(3,4-difluorophenyl)methylidene]-4-methoxy-3-oxobutanoate
SMILESCOCC(=O)C(=Cc1ccc(F)c(F)c1)C(=O)OC
InChIInChI=1S/C13H12F2O4/c1-18-7-12(16)9(13(17)19-2)5-8-3-4-10(14)11(15)6-8/h3-6H,7H2,1-2H3
InChIKeyNKIWMSRVBPOFGY-UHFFFAOYSA-N
MW270.23 g/mol
LogP1.74
Rot. Bonds5

About methyl 2-[(3,4-difluorophenyl)methylidene]-4-methoxy-3-oxobutanoate

methyl 2-[(3,4-difluorophenyl)methylidene]-4-methoxy-3-oxobutanoate (PubChem CID 54115946) has the molecular formula C13H12F2O4 and a molecular weight of 270.23 g/mol. Its IUPAC name is methyl 2-[(3,4-difluorophenyl)methylidene]-4-methoxy-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-[(3,4-difluorophenyl)methylidene]-4-methoxy-3-oxobutanoate
PubChem CID54115946
Molecular FormulaC13H12F2O4
Molecular Weight270.23 g/mol
Exact Mass270.07
IUPAC Namemethyl 2-[(3,4-difluorophenyl)methylidene]-4-methoxy-3-oxobutanoate
SMILESCOCC(=O)C(=Cc1ccc(F)c(F)c1)C(=O)OC
InChIInChI=1S/C13H12F2O4/c1-18-7-12(16)9(13(17)19-2)5-8-3-4-10(14)11(15)6-8/h3-6H,7H2,1-2H3
InChIKeyNKIWMSRVBPOFGY-UHFFFAOYSA-N
XLogP1.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.23
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,4-difluorophenyl)methylidene]-4-methoxy-3-oxobutanoate?
The IUPAC name of methyl 2-[(3,4-difluorophenyl)methylidene]-4-methoxy-3-oxobutanoate (CID 54115946) is methyl 2-[(3,4-difluorophenyl)methylidene]-4-methoxy-3-oxobutanoate.
What is the SMILES notation for methyl 2-[(3,4-difluorophenyl)methylidene]-4-methoxy-3-oxobutanoate?
The canonical SMILES for methyl 2-[(3,4-difluorophenyl)methylidene]-4-methoxy-3-oxobutanoate is COCC(=O)C(=Cc1ccc(F)c(F)c1)C(=O)OC.
What is the InChIKey of methyl 2-[(3,4-difluorophenyl)methylidene]-4-methoxy-3-oxobutanoate?
The InChIKey is NKIWMSRVBPOFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2O4/c1-18-7-12(16)9(13(17)19-2)5-8-3-4-10(14)11(15)6-8/h3-6H,7H2,1-2H3.
What are the key properties of methyl 2-[(3,4-difluorophenyl)methylidene]-4-methoxy-3-oxobutanoate?
methyl 2-[(3,4-difluorophenyl)methylidene]-4-methoxy-3-oxobutanoate has a molecular weight of 270.23 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,4-difluorophenyl)methylidene]-4-methoxy-3-oxobutanoate is sourced from PubChem (CID 54115946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).