2-[[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4H-pyran-4-yl]methylidene]propanedinitrile

C19H17N3O — CID 118091264

IUPAC2-[[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4H-pyran-4-yl]methylidene]propanedinitrile
SMILESCN(C)c1ccc(/C=C/C2=CC(C=C(C#N)C#N)C=CO2)cc1
InChIInChI=1S/C19H17N3O/c1-22(2)18-6-3-15(4-7-18)5-8-19-12-16(9-10-23-19)11-17(13-20)14-21/h3-12,16H,1-2H3/b8-5+
InChIKeyWEVXDKPTUZDEPZ-VMPITWQZSA-N
MW303.37 g/mol
LogP3.78
Rot. Bonds4

About 2-[[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4H-pyran-4-yl]methylidene]propanedinitrile

2-[[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4H-pyran-4-yl]methylidene]propanedinitrile (PubChem CID 118091264) has the molecular formula C19H17N3O and a molecular weight of 303.37 g/mol. Its IUPAC name is 2-[[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4H-pyran-4-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4H-pyran-4-yl]methylidene]propanedinitrile
PubChem CID118091264
Molecular FormulaC19H17N3O
Molecular Weight303.37 g/mol
Exact Mass303.14
IUPAC Name2-[[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4H-pyran-4-yl]methylidene]propanedinitrile
SMILESCN(C)c1ccc(/C=C/C2=CC(C=C(C#N)C#N)C=CO2)cc1
InChIInChI=1S/C19H17N3O/c1-22(2)18-6-3-15(4-7-18)5-8-19-12-16(9-10-23-19)11-17(13-20)14-21/h3-12,16H,1-2H3/b8-5+
InChIKeyWEVXDKPTUZDEPZ-VMPITWQZSA-N
XLogP3.78
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4H-pyran-4-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4H-pyran-4-yl]methylidene]propanedinitrile (CID 118091264) is 2-[[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4H-pyran-4-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4H-pyran-4-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4H-pyran-4-yl]methylidene]propanedinitrile is CN(C)c1ccc(/C=C/C2=CC(C=C(C#N)C#N)C=CO2)cc1.
What is the InChIKey of 2-[[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4H-pyran-4-yl]methylidene]propanedinitrile?
The InChIKey is WEVXDKPTUZDEPZ-VMPITWQZSA-N. The full InChI is InChI=1S/C19H17N3O/c1-22(2)18-6-3-15(4-7-18)5-8-19-12-16(9-10-23-19)11-17(13-20)14-21/h3-12,16H,1-2H3/b8-5+.
What are the key properties of 2-[[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4H-pyran-4-yl]methylidene]propanedinitrile?
2-[[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4H-pyran-4-yl]methylidene]propanedinitrile has a molecular weight of 303.37 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4H-pyran-4-yl]methylidene]propanedinitrile is sourced from PubChem (CID 118091264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).