(2E)-6-[(2,5-dimethylphenyl)methoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one

C23H20O3S — CID 2011537

IUPAC(2E)-6-[(2,5-dimethylphenyl)methoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one
SMILESCc1ccc(C)c(COc2ccc3c(c2)O/C(=C/c2sccc2C)C3=O)c1
InChIInChI=1S/C23H20O3S/c1-14-4-5-15(2)17(10-14)13-25-18-6-7-19-20(11-18)26-21(23(19)24)12-22-16(3)8-9-27-22/h4-12H,13H2,1-3H3/b21-12+
InChIKeyIQGLJGYVSLMCFE-CIAFOILYSA-N
MW376.48 g/mol
LogP5.87
Rot. Bonds4

About (2E)-6-[(2,5-dimethylphenyl)methoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one

(2E)-6-[(2,5-dimethylphenyl)methoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one (PubChem CID 2011537) has the molecular formula C23H20O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is (2E)-6-[(2,5-dimethylphenyl)methoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2E)-6-[(2,5-dimethylphenyl)methoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one
PubChem CID2011537
Molecular FormulaC23H20O3S
Molecular Weight376.48 g/mol
Exact Mass376.11
IUPAC Name(2E)-6-[(2,5-dimethylphenyl)methoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one
SMILESCc1ccc(C)c(COc2ccc3c(c2)O/C(=C/c2sccc2C)C3=O)c1
InChIInChI=1S/C23H20O3S/c1-14-4-5-15(2)17(10-14)13-25-18-6-7-19-20(11-18)26-21(23(19)24)12-22-16(3)8-9-27-22/h4-12H,13H2,1-3H3/b21-12+
InChIKeyIQGLJGYVSLMCFE-CIAFOILYSA-N
XLogP5.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.48
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2E)-6-[(2,5-dimethylphenyl)methoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one 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

(2Z)-6-[(2-fluorophenyl)methoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one
CID 6517815
(2Z)-6-[(4-fluorophenyl)methoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one
CID 2027249
(2Z)-2-[(2,6-dichlorophenyl)methylidene]-6-[(2,5-dimethylphenyl)methoxy]-1-benzofuran-3-one
CID 6316610
6-[(2,5-dimethylphenyl)methoxy]-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one
CID 3323511
2-[(2,4-dimethoxyphenyl)methylidene]-6-[(2,5-dimethylphenyl)methoxy]-1-benzofuran-3-one
CID 3701326
6-[(2,5-dimethylphenyl)methoxy]-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 5265656
ethyl 2-[[(2Z)-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 5423639
[(2E)-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 2025162
(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,5-dimethylphenyl)methoxy]-1-benzofuran-3-one
CID 2027367
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one
CID 4037384
(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one
CID 6520060
(2Z)-6-[(2-methylphenyl)methoxy]-2-[(3-methylphenyl)methylidene]-1-benzofuran-3-one
CID 6532546

Frequently Asked Questions

What is the IUPAC name of (2E)-6-[(2,5-dimethylphenyl)methoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one?
The IUPAC name of (2E)-6-[(2,5-dimethylphenyl)methoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one (CID 2011537) is (2E)-6-[(2,5-dimethylphenyl)methoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2E)-6-[(2,5-dimethylphenyl)methoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2E)-6-[(2,5-dimethylphenyl)methoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one is Cc1ccc(C)c(COc2ccc3c(c2)O/C(=C/c2sccc2C)C3=O)c1.
What is the InChIKey of (2E)-6-[(2,5-dimethylphenyl)methoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one?
The InChIKey is IQGLJGYVSLMCFE-CIAFOILYSA-N. The full InChI is InChI=1S/C23H20O3S/c1-14-4-5-15(2)17(10-14)13-25-18-6-7-19-20(11-18)26-21(23(19)24)12-22-16(3)8-9-27-22/h4-12H,13H2,1-3H3/b21-12+.
What are the key properties of (2E)-6-[(2,5-dimethylphenyl)methoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one?
(2E)-6-[(2,5-dimethylphenyl)methoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one has a molecular weight of 376.48 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-[(2,5-dimethylphenyl)methoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 2011537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).