ethyl (2Z)-2-(5-fluoro-3-oxo-1-benzofuran-2-ylidene)acetate

C12H9FO4 — CID 66552327

IUPACethyl (2Z)-2-(5-fluoro-3-oxo-1-benzofuran-2-ylidene)acetate
SMILESCCOC(=O)/C=C1\Oc2ccc(F)cc2C1=O
InChIInChI=1S/C12H9FO4/c1-2-16-11(14)6-10-12(15)8-5-7(13)3-4-9(8)17-10/h3-6H,2H2,1H3/b10-6-
InChIKeyUFFZUKYSERRZGN-POHAHGRESA-N
MW236.20 g/mol
LogP1.85
Rot. Bonds2

About ethyl (2Z)-2-(5-fluoro-3-oxo-1-benzofuran-2-ylidene)acetate

ethyl (2Z)-2-(5-fluoro-3-oxo-1-benzofuran-2-ylidene)acetate (PubChem CID 66552327) has the molecular formula C12H9FO4 and a molecular weight of 236.20 g/mol. Its IUPAC name is ethyl (2Z)-2-(5-fluoro-3-oxo-1-benzofuran-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-(5-fluoro-3-oxo-1-benzofuran-2-ylidene)acetate
PubChem CID66552327
Molecular FormulaC12H9FO4
Molecular Weight236.20 g/mol
Exact Mass236.05
IUPAC Nameethyl (2Z)-2-(5-fluoro-3-oxo-1-benzofuran-2-ylidene)acetate
SMILESCCOC(=O)/C=C1\Oc2ccc(F)cc2C1=O
InChIInChI=1S/C12H9FO4/c1-2-16-11(14)6-10-12(15)8-5-7(13)3-4-9(8)17-10/h3-6H,2H2,1H3/b10-6-
InChIKeyUFFZUKYSERRZGN-POHAHGRESA-N
XLogP1.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_M(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (2Z)-2-(5-fluoro-3-oxo-1-benzofuran-2-ylidene)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2Z)-2-(6-methyl-3-oxo-2-benzofuran-1-ylidene)acetate
CID 125464108
ethyl (2Z)-2-(3-methyl-5-oxofuran-2-ylidene)acetate
CID 13056247
ethyl (2E)-2-(7-fluoro-4H-1,4-benzoxazin-3-ylidene)acetate
CID 167249404
ethyl 2-[[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 5266917
ethyl (3Z)-3-(2-ethoxy-2-oxoethylidene)-7-fluoro-1-benzoxepine-4-carboxylate
CID 102455440
ethyl 6-fluoro-3-hydroxy-2H-chromene-4-carboxylate
CID 121015268
ethyl 4-chloro-6-fluoro-2H-chromene-3-carboxylate
CID 170871923
6,14,22,30,38,46-hexafluoro-2,10,18,26,34,42-hexaoxaheptacyclo[42.4.0.04,9.012,17.020,25.028,33.036,41]octatetraconta-1(44),4(9),5,7,12(17),13,15,20(25),21,23,28(33),29,31,36(41),37,39,45,47-octadecaene-3,11,19,27,35,43-hexone
CID 102408059
ethyl (E)-3-[2-(2,2-dibromoethenyl)-5-fluorophenyl]prop-2-enoate
CID 102045662
ethyl (Z)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 90656941
ethyl (E)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 23919060
ethyl 3-(2-bromo-5-fluorophenyl)prop-2-enoate
CID 74320921

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(5-fluoro-3-oxo-1-benzofuran-2-ylidene)acetate?
The IUPAC name of ethyl (2Z)-2-(5-fluoro-3-oxo-1-benzofuran-2-ylidene)acetate (CID 66552327) is ethyl (2Z)-2-(5-fluoro-3-oxo-1-benzofuran-2-ylidene)acetate.
What is the SMILES notation for ethyl (2Z)-2-(5-fluoro-3-oxo-1-benzofuran-2-ylidene)acetate?
The canonical SMILES for ethyl (2Z)-2-(5-fluoro-3-oxo-1-benzofuran-2-ylidene)acetate is CCOC(=O)/C=C1\Oc2ccc(F)cc2C1=O.
What is the InChIKey of ethyl (2Z)-2-(5-fluoro-3-oxo-1-benzofuran-2-ylidene)acetate?
The InChIKey is UFFZUKYSERRZGN-POHAHGRESA-N. The full InChI is InChI=1S/C12H9FO4/c1-2-16-11(14)6-10-12(15)8-5-7(13)3-4-9(8)17-10/h3-6H,2H2,1H3/b10-6-.
What are the key properties of ethyl (2Z)-2-(5-fluoro-3-oxo-1-benzofuran-2-ylidene)acetate?
ethyl (2Z)-2-(5-fluoro-3-oxo-1-benzofuran-2-ylidene)acetate has a molecular weight of 236.20 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(5-fluoro-3-oxo-1-benzofuran-2-ylidene)acetate is sourced from PubChem (CID 66552327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).