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

C26H22O5 — CID 3994261

IUPACethyl 2-[[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc2c(c1)OC(=Cc1ccc(-c3ccccc3)cc1)C2=O
InChIInChI=1S/C26H22O5/c1-3-29-26(28)17(2)30-21-13-14-22-23(16-21)31-24(25(22)27)15-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-17H,3H2,1-2H3
InChIKeyRJDHRNMVNUKYNY-UHFFFAOYSA-N
MW414.46 g/mol
LogP5.30
Rot. Bonds6

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

ethyl 2-[[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate (PubChem CID 3994261) has the molecular formula C26H22O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is ethyl 2-[[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate
PubChem CID3994261
Molecular FormulaC26H22O5
Molecular Weight414.46 g/mol
Exact Mass414.15
IUPAC Nameethyl 2-[[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc2c(c1)OC(=Cc1ccc(-c3ccccc3)cc1)C2=O
InChIInChI=1S/C26H22O5/c1-3-29-26(28)17(2)30-21-13-14-22-23(16-21)31-24(25(22)27)15-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-17H,3H2,1-2H3
InChIKeyRJDHRNMVNUKYNY-UHFFFAOYSA-N
XLogP5.30
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.46
LogP ≤ 55.30
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 (2S)-2-[[(2Z)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate
CID 40654821
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 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
ethyl (2R)-2-[[2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 162806102
ethyl 2-[[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 6220372
ethyl 2-[[2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 4565837
ethyl (2R)-2-[[2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 162812819
ethyl 2-[[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-2-phenylacetate
CID 6317866
ethyl 2-[(2-benzylidene-3-oxo-1-benzofuran-6-yl)oxy]-2-phenylacetate
CID 5266907

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate?
The IUPAC name of ethyl 2-[[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate (CID 3994261) is ethyl 2-[[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate.
What is the SMILES notation for ethyl 2-[[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate?
The canonical SMILES for ethyl 2-[[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate is CCOC(=O)C(C)Oc1ccc2c(c1)OC(=Cc1ccc(-c3ccccc3)cc1)C2=O.
What is the InChIKey of ethyl 2-[[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate?
The InChIKey is RJDHRNMVNUKYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O5/c1-3-29-26(28)17(2)30-21-13-14-22-23(16-21)31-24(25(22)27)15-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-17H,3H2,1-2H3.
What are the key properties of ethyl 2-[[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate?
ethyl 2-[[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate has a molecular weight of 414.46 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate is sourced from PubChem (CID 3994261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).