ethyl 2-[[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate

C20H17FO5 — CID 5266917

IUPACethyl 2-[[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc2c(c1)OC(=Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C20H17FO5/c1-3-24-20(23)12(2)25-15-8-9-16-17(11-15)26-18(19(16)22)10-13-4-6-14(21)7-5-13/h4-12H,3H2,1-2H3
InChIKeyRSYNULOPSOHJAQ-UHFFFAOYSA-N
MW356.35 g/mol
LogP3.77
Rot. Bonds5

About ethyl 2-[[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate

ethyl 2-[[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate (PubChem CID 5266917) has the molecular formula C20H17FO5 and a molecular weight of 356.35 g/mol. Its IUPAC name is ethyl 2-[[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
PubChem CID5266917
Molecular FormulaC20H17FO5
Molecular Weight356.35 g/mol
Exact Mass356.11
IUPAC Nameethyl 2-[[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc2c(c1)OC(=Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C20H17FO5/c1-3-24-20(23)12(2)25-15-8-9-16-17(11-15)26-18(19(16)22)10-13-4-6-14(21)7-5-13/h4-12H,3H2,1-2H3
InChIKeyRSYNULOPSOHJAQ-UHFFFAOYSA-N
XLogP3.77
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-[[(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 40917398
ethyl (2S)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 7004584
ethyl (2R)-2-[[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate
CID 162806626
ethyl (2R)-2-[[2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 162806102
ethyl 2-[[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275335
ethyl 2-[[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate
CID 3994261
ethyl (2S)-2-[[(2Z)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate
CID 40654821
ethyl 2-[[2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 4565837
ethyl 2-[[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 6220372
ethyl (2R)-2-[[2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 162812819
ethyl (2S)-2-[[(2Z)-2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 2010044
ethyl 2-[[2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 5266920

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate?
The IUPAC name of ethyl 2-[[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate (CID 5266917) is ethyl 2-[[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate.
What is the SMILES notation for ethyl 2-[[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate?
The canonical SMILES for ethyl 2-[[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate is CCOC(=O)C(C)Oc1ccc2c(c1)OC(=Cc1ccc(F)cc1)C2=O.
What is the InChIKey of ethyl 2-[[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate?
The InChIKey is RSYNULOPSOHJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FO5/c1-3-24-20(23)12(2)25-15-8-9-16-17(11-15)26-18(19(16)22)10-13-4-6-14(21)7-5-13/h4-12H,3H2,1-2H3.
What are the key properties of ethyl 2-[[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate?
ethyl 2-[[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate has a molecular weight of 356.35 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate is sourced from PubChem (CID 5266917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).