ethyl 2-[(2-benzylidene-3-oxo-1-benzofuran-6-yl)oxy]-2-phenylacetate

C25H20O5 — CID 5266907

IUPACethyl 2-[(2-benzylidene-3-oxo-1-benzofuran-6-yl)oxy]-2-phenylacetate
SMILESCCOC(=O)C(Oc1ccc2c(c1)OC(=Cc1ccccc1)C2=O)c1ccccc1
InChIInChI=1S/C25H20O5/c1-2-28-25(27)24(18-11-7-4-8-12-18)29-19-13-14-20-21(16-19)30-22(23(20)26)15-17-9-5-3-6-10-17/h3-16,24H,2H2,1H3
InChIKeyWBEAMXJEJBZWEP-UHFFFAOYSA-N
MW400.43 g/mol
LogP4.99
Rot. Bonds6

About ethyl 2-[(2-benzylidene-3-oxo-1-benzofuran-6-yl)oxy]-2-phenylacetate

ethyl 2-[(2-benzylidene-3-oxo-1-benzofuran-6-yl)oxy]-2-phenylacetate (PubChem CID 5266907) has the molecular formula C25H20O5 and a molecular weight of 400.43 g/mol. Its IUPAC name is ethyl 2-[(2-benzylidene-3-oxo-1-benzofuran-6-yl)oxy]-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-[(2-benzylidene-3-oxo-1-benzofuran-6-yl)oxy]-2-phenylacetate
PubChem CID5266907
Molecular FormulaC25H20O5
Molecular Weight400.43 g/mol
Exact Mass400.13
IUPAC Nameethyl 2-[(2-benzylidene-3-oxo-1-benzofuran-6-yl)oxy]-2-phenylacetate
SMILESCCOC(=O)C(Oc1ccc2c(c1)OC(=Cc1ccccc1)C2=O)c1ccccc1
InChIInChI=1S/C25H20O5/c1-2-28-25(27)24(18-11-7-4-8-12-18)29-19-13-14-20-21(16-19)30-22(23(20)26)15-17-9-5-3-6-10-17/h3-16,24H,2H2,1H3
InChIKeyWBEAMXJEJBZWEP-UHFFFAOYSA-N
XLogP4.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.99
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 2-[[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-2-phenylacetate
CID 6317866
ethyl (2S)-2-[[2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-2-phenylacetate
CID 163003655
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 (2R)-2-[[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate
CID 162806626
ethyl (2S)-2-[[(2Z)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl]oxy]-2-phenylacetate
CID 2026437
ethyl 2-[[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 6220372
ethyl (2S)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 7004584
ethyl (2R)-2-[[(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 40917398
ethyl (2R)-2-[[2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 162812819
ethyl 2-[[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 5266917
ethyl 2-[[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275335

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-benzylidene-3-oxo-1-benzofuran-6-yl)oxy]-2-phenylacetate?
The IUPAC name of ethyl 2-[(2-benzylidene-3-oxo-1-benzofuran-6-yl)oxy]-2-phenylacetate (CID 5266907) is ethyl 2-[(2-benzylidene-3-oxo-1-benzofuran-6-yl)oxy]-2-phenylacetate.
What is the SMILES notation for ethyl 2-[(2-benzylidene-3-oxo-1-benzofuran-6-yl)oxy]-2-phenylacetate?
The canonical SMILES for ethyl 2-[(2-benzylidene-3-oxo-1-benzofuran-6-yl)oxy]-2-phenylacetate is CCOC(=O)C(Oc1ccc2c(c1)OC(=Cc1ccccc1)C2=O)c1ccccc1.
What is the InChIKey of ethyl 2-[(2-benzylidene-3-oxo-1-benzofuran-6-yl)oxy]-2-phenylacetate?
The InChIKey is WBEAMXJEJBZWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O5/c1-2-28-25(27)24(18-11-7-4-8-12-18)29-19-13-14-20-21(16-19)30-22(23(20)26)15-17-9-5-3-6-10-17/h3-16,24H,2H2,1H3.
What are the key properties of ethyl 2-[(2-benzylidene-3-oxo-1-benzofuran-6-yl)oxy]-2-phenylacetate?
ethyl 2-[(2-benzylidene-3-oxo-1-benzofuran-6-yl)oxy]-2-phenylacetate has a molecular weight of 400.43 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-benzylidene-3-oxo-1-benzofuran-6-yl)oxy]-2-phenylacetate is sourced from PubChem (CID 5266907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).