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

C23H15NO3 — CID 4861206

IUPAC2-[[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetonitrile
SMILESN#CCOc1ccc2c(c1)OC(=Cc1ccc(-c3ccccc3)cc1)C2=O
InChIInChI=1S/C23H15NO3/c24-12-13-26-19-10-11-20-21(15-19)27-22(23(20)25)14-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-11,14-15H,13H2
InChIKeyIFYVGWSQKZEULC-UHFFFAOYSA-N
MW353.38 g/mol
LogP4.87
Rot. Bonds4

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

2-[[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetonitrile (PubChem CID 4861206) has the molecular formula C23H15NO3 and a molecular weight of 353.38 g/mol. Its IUPAC name is 2-[[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetonitrile.

Molecular Properties

Compound Name2-[[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetonitrile
PubChem CID4861206
Molecular FormulaC23H15NO3
Molecular Weight353.38 g/mol
Exact Mass353.11
IUPAC Name2-[[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetonitrile
SMILESN#CCOc1ccc2c(c1)OC(=Cc1ccc(-c3ccccc3)cc1)C2=O
InChIInChI=1S/C23H15NO3/c24-12-13-26-19-10-11-20-21(15-19)27-22(23(20)25)14-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-11,14-15H,13H2
InChIKeyIFYVGWSQKZEULC-UHFFFAOYSA-N
XLogP4.87
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-phenylmethoxy-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one
CID 3974809
6-[(2-chlorophenyl)methoxy]-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one
CID 3538773
(2Z)-6-[(4-fluorophenyl)methoxy]-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one
CID 6520363
2-[[(2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile
CID 2033056
2-[[2-[(2-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile
CID 5266365
[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 3-phenylprop-2-enoate
CID 4022187
[(2Z)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] N,N-diphenylcarbamate
CID 6535709
[(2E)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2,2-dimethylpropanoate
CID 2021474
2-[[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile
CID 3741550
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
(2E)-2-[(4-ethylphenyl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one
CID 2007737

Frequently Asked Questions

What is the IUPAC name of 2-[[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetonitrile?
The IUPAC name of 2-[[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetonitrile (CID 4861206) is 2-[[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetonitrile.
What is the SMILES notation for 2-[[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetonitrile?
The canonical SMILES for 2-[[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetonitrile is N#CCOc1ccc2c(c1)OC(=Cc1ccc(-c3ccccc3)cc1)C2=O.
What is the InChIKey of 2-[[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetonitrile?
The InChIKey is IFYVGWSQKZEULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15NO3/c24-12-13-26-19-10-11-20-21(15-19)27-22(23(20)25)14-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-11,14-15H,13H2.
What are the key properties of 2-[[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetonitrile?
2-[[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetonitrile has a molecular weight of 353.38 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetonitrile is sourced from PubChem (CID 4861206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).