2-[3-cyano-4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile

C20H18N4O — CID 88996702

IUPAC2-[3-cyano-4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
SMILESCN(C)c1ccc(/C=C/C2=C(C#N)C(=C(C#N)C#N)OC2(C)C)cc1
InChIInChI=1S/C20H18N4O/c1-20(2)18(17(13-23)19(25-20)15(11-21)12-22)10-7-14-5-8-16(9-6-14)24(3)4/h5-10H,1-4H3/b10-7+
InChIKeyFIBBPEJAEPTGCC-JXMROGBWSA-N
MW330.39 g/mol
LogP3.70
Rot. Bonds3

About 2-[3-cyano-4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile

2-[3-cyano-4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile (PubChem CID 88996702) has the molecular formula C20H18N4O and a molecular weight of 330.39 g/mol. Its IUPAC name is 2-[3-cyano-4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
PubChem CID88996702
Molecular FormulaC20H18N4O
Molecular Weight330.39 g/mol
Exact Mass330.15
IUPAC Name2-[3-cyano-4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
SMILESCN(C)c1ccc(/C=C/C2=C(C#N)C(=C(C#N)C#N)OC2(C)C)cc1
InChIInChI=1S/C20H18N4O/c1-20(2)18(17(13-23)19(25-20)15(11-21)12-22)10-7-14-5-8-16(9-6-14)24(3)4/h5-10H,1-4H3/b10-7+
InChIKeyFIBBPEJAEPTGCC-JXMROGBWSA-N
XLogP3.70
TPSA83.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[3-cyano-4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile (CID 88996702) is 2-[3-cyano-4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile is CN(C)c1ccc(/C=C/C2=C(C#N)C(=C(C#N)C#N)OC2(C)C)cc1.
What is the InChIKey of 2-[3-cyano-4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The InChIKey is FIBBPEJAEPTGCC-JXMROGBWSA-N. The full InChI is InChI=1S/C20H18N4O/c1-20(2)18(17(13-23)19(25-20)15(11-21)12-22)10-7-14-5-8-16(9-6-14)24(3)4/h5-10H,1-4H3/b10-7+.
What are the key properties of 2-[3-cyano-4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?
2-[3-cyano-4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile has a molecular weight of 330.39 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile is sourced from PubChem (CID 88996702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).