ethyl (2E)-2-[(3,5-difluorophenyl)methylidene]-3-oxobutanoate

C13H12F2O3 — CID 10083633

IUPACethyl (2E)-2-[(3,5-difluorophenyl)methylidene]-3-oxobutanoate
SMILESCCOC(=O)/C(=C/c1cc(F)cc(F)c1)C(C)=O
InChIInChI=1S/C13H12F2O3/c1-3-18-13(17)12(8(2)16)6-9-4-10(14)7-11(15)5-9/h4-7H,3H2,1-2H3/b12-6+
InChIKeyZWWSYJNABICALB-WUXMJOGZSA-N
MW254.23 g/mol
LogP2.50
Rot. Bonds4

About ethyl (2E)-2-[(3,5-difluorophenyl)methylidene]-3-oxobutanoate

ethyl (2E)-2-[(3,5-difluorophenyl)methylidene]-3-oxobutanoate (PubChem CID 10083633) has the molecular formula C13H12F2O3 and a molecular weight of 254.23 g/mol. Its IUPAC name is ethyl (2E)-2-[(3,5-difluorophenyl)methylidene]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2E)-2-[(3,5-difluorophenyl)methylidene]-3-oxobutanoate
PubChem CID10083633
Molecular FormulaC13H12F2O3
Molecular Weight254.23 g/mol
Exact Mass254.08
IUPAC Nameethyl (2E)-2-[(3,5-difluorophenyl)methylidene]-3-oxobutanoate
SMILESCCOC(=O)/C(=C/c1cc(F)cc(F)c1)C(C)=O
InChIInChI=1S/C13H12F2O3/c1-3-18-13(17)12(8(2)16)6-9-4-10(14)7-11(15)5-9/h4-7H,3H2,1-2H3/b12-6+
InChIKeyZWWSYJNABICALB-WUXMJOGZSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

ethyl (2Z)-2-[(3-fluorophenyl)methylidene]-3-oxobutanoate
CID 5388615
ethyl (2Z)-3-oxo-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]butanoate
CID 22167912
ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxobutanoate
CID 5388614
ethyl (2Z)-2-[(5-methyl-3-pyridinyl)methylidene]-3-oxobutanoate
CID 69182054
ethyl (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 5388605
ethyl (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 6019202
ethyl 2-[[3-(difluoromethoxy)phenyl]methylidene]-3-oxobutanoate
CID 3479317
ethyl (2Z)-2-[(2,6-dimethylphenyl)methylidene]-3-oxobutanoate
CID 124860982
tert-butyl 2-[(3-bromo-5-fluorophenyl)methylidene]-3-oxobutanoate
CID 172610200
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851
ethyl 2-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-3-oxobutanoate
CID 162719034
ethyl (2E)-2-(hydroxymethylidene)-3-oxobutanoate
CID 11073689

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(3,5-difluorophenyl)methylidene]-3-oxobutanoate?
The IUPAC name of ethyl (2E)-2-[(3,5-difluorophenyl)methylidene]-3-oxobutanoate (CID 10083633) is ethyl (2E)-2-[(3,5-difluorophenyl)methylidene]-3-oxobutanoate.
What is the SMILES notation for ethyl (2E)-2-[(3,5-difluorophenyl)methylidene]-3-oxobutanoate?
The canonical SMILES for ethyl (2E)-2-[(3,5-difluorophenyl)methylidene]-3-oxobutanoate is CCOC(=O)/C(=C/c1cc(F)cc(F)c1)C(C)=O.
What is the InChIKey of ethyl (2E)-2-[(3,5-difluorophenyl)methylidene]-3-oxobutanoate?
The InChIKey is ZWWSYJNABICALB-WUXMJOGZSA-N. The full InChI is InChI=1S/C13H12F2O3/c1-3-18-13(17)12(8(2)16)6-9-4-10(14)7-11(15)5-9/h4-7H,3H2,1-2H3/b12-6+.
What are the key properties of ethyl (2E)-2-[(3,5-difluorophenyl)methylidene]-3-oxobutanoate?
ethyl (2E)-2-[(3,5-difluorophenyl)methylidene]-3-oxobutanoate has a molecular weight of 254.23 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(3,5-difluorophenyl)methylidene]-3-oxobutanoate is sourced from PubChem (CID 10083633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).