1-but-3-enyl-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile

C19H16FNO — CID 135069076

IUPAC1-but-3-enyl-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
SMILESC=CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIInChI=1S/C19H16FNO/c1-2-3-10-19(16-5-7-17(20)8-6-16)18-9-4-14(12-21)11-15(18)13-22-19/h2,4-9,11H,1,3,10,13H2
InChIKeyXEPJUNUTNOYJHU-UHFFFAOYSA-N
MW293.34 g/mol
LogP4.44
Rot. Bonds4

About 1-but-3-enyl-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile

1-but-3-enyl-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile (PubChem CID 135069076) has the molecular formula C19H16FNO and a molecular weight of 293.34 g/mol. Its IUPAC name is 1-but-3-enyl-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile.

Molecular Properties

Compound Name1-but-3-enyl-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
PubChem CID135069076
Molecular FormulaC19H16FNO
Molecular Weight293.34 g/mol
Exact Mass293.12
IUPAC Name1-but-3-enyl-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
SMILESC=CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIInChI=1S/C19H16FNO/c1-2-3-10-19(16-5-7-17(20)8-6-16)18-9-4-14(12-21)11-15(18)13-22-19/h2,4-9,11H,1,3,10,13H2
InChIKeyXEPJUNUTNOYJHU-UHFFFAOYSA-N
XLogP4.44
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-but-3-enyl-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile?
The IUPAC name of 1-but-3-enyl-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile (CID 135069076) is 1-but-3-enyl-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile.
What is the SMILES notation for 1-but-3-enyl-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile?
The canonical SMILES for 1-but-3-enyl-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile is C=CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.
What is the InChIKey of 1-but-3-enyl-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile?
The InChIKey is XEPJUNUTNOYJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO/c1-2-3-10-19(16-5-7-17(20)8-6-16)18-9-4-14(12-21)11-15(18)13-22-19/h2,4-9,11H,1,3,10,13H2.
What are the key properties of 1-but-3-enyl-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile?
1-but-3-enyl-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile has a molecular weight of 293.34 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile is sourced from PubChem (CID 135069076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).