4-[1-(2-methylprop-1-enyl)-3-oxo-2-benzofuran-1-yl]benzonitrile

C19H15NO2 — CID 138972437

IUPAC4-[1-(2-methylprop-1-enyl)-3-oxo-2-benzofuran-1-yl]benzonitrile
SMILESCC(C)=CC1(c2ccc(C#N)cc2)OC(=O)c2ccccc21
InChIInChI=1S/C19H15NO2/c1-13(2)11-19(15-9-7-14(12-20)8-10-15)17-6-4-3-5-16(17)18(21)22-19/h3-11H,1-2H3
InChIKeyKACDWXFZRHFJFP-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.94
Rot. Bonds2

About 4-[1-(2-methylprop-1-enyl)-3-oxo-2-benzofuran-1-yl]benzonitrile

4-[1-(2-methylprop-1-enyl)-3-oxo-2-benzofuran-1-yl]benzonitrile (PubChem CID 138972437) has the molecular formula C19H15NO2 and a molecular weight of 289.33 g/mol. Its IUPAC name is 4-[1-(2-methylprop-1-enyl)-3-oxo-2-benzofuran-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-(2-methylprop-1-enyl)-3-oxo-2-benzofuran-1-yl]benzonitrile
PubChem CID138972437
Molecular FormulaC19H15NO2
Molecular Weight289.33 g/mol
Exact Mass289.11
IUPAC Name4-[1-(2-methylprop-1-enyl)-3-oxo-2-benzofuran-1-yl]benzonitrile
SMILESCC(C)=CC1(c2ccc(C#N)cc2)OC(=O)c2ccccc21
InChIInChI=1S/C19H15NO2/c1-13(2)11-19(15-9-7-14(12-20)8-10-15)17-6-4-3-5-16(17)18(21)22-19/h3-11H,1-2H3
InChIKeyKACDWXFZRHFJFP-UHFFFAOYSA-N
XLogP3.94
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-methylprop-1-enyl)-3-oxo-2-benzofuran-1-yl]benzonitrile?
The IUPAC name of 4-[1-(2-methylprop-1-enyl)-3-oxo-2-benzofuran-1-yl]benzonitrile (CID 138972437) is 4-[1-(2-methylprop-1-enyl)-3-oxo-2-benzofuran-1-yl]benzonitrile.
What is the SMILES notation for 4-[1-(2-methylprop-1-enyl)-3-oxo-2-benzofuran-1-yl]benzonitrile?
The canonical SMILES for 4-[1-(2-methylprop-1-enyl)-3-oxo-2-benzofuran-1-yl]benzonitrile is CC(C)=CC1(c2ccc(C#N)cc2)OC(=O)c2ccccc21.
What is the InChIKey of 4-[1-(2-methylprop-1-enyl)-3-oxo-2-benzofuran-1-yl]benzonitrile?
The InChIKey is KACDWXFZRHFJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO2/c1-13(2)11-19(15-9-7-14(12-20)8-10-15)17-6-4-3-5-16(17)18(21)22-19/h3-11H,1-2H3.
What are the key properties of 4-[1-(2-methylprop-1-enyl)-3-oxo-2-benzofuran-1-yl]benzonitrile?
4-[1-(2-methylprop-1-enyl)-3-oxo-2-benzofuran-1-yl]benzonitrile has a molecular weight of 289.33 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-methylprop-1-enyl)-3-oxo-2-benzofuran-1-yl]benzonitrile is sourced from PubChem (CID 138972437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).