2-[3-cyano-5,5-dimethyl-4-[(1E,3E)-5-(1-methyl-4-pyridinylidene)penta-1,3-dienyl]furan-2-ylidene]propanedinitrile

C21H18N4O — CID 11371280

IUPAC2-[3-cyano-5,5-dimethyl-4-[(1E,3E)-5-(1-methyl-4-pyridinylidene)penta-1,3-dienyl]furan-2-ylidene]propanedinitrile
SMILESCN1C=CC(=C/C=C/C=C/C2=C(C#N)C(=C(C#N)C#N)OC2(C)C)C=C1
InChIInChI=1S/C21H18N4O/c1-21(2)19(18(15-24)20(26-21)17(13-22)14-23)8-6-4-5-7-16-9-11-25(3)12-10-16/h4-12H,1-3H3/b5-4+,8-6+
InChIKeyGHRVZKZJPNAAQL-DVBIZMGNSA-N
MW342.40 g/mol
LogP3.93
Rot. Bonds3

About 2-[3-cyano-5,5-dimethyl-4-[(1E,3E)-5-(1-methyl-4-pyridinylidene)penta-1,3-dienyl]furan-2-ylidene]propanedinitrile

2-[3-cyano-5,5-dimethyl-4-[(1E,3E)-5-(1-methyl-4-pyridinylidene)penta-1,3-dienyl]furan-2-ylidene]propanedinitrile (PubChem CID 11371280) has the molecular formula C21H18N4O and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-[3-cyano-5,5-dimethyl-4-[(1E,3E)-5-(1-methyl-4-pyridinylidene)penta-1,3-dienyl]furan-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-5,5-dimethyl-4-[(1E,3E)-5-(1-methyl-4-pyridinylidene)penta-1,3-dienyl]furan-2-ylidene]propanedinitrile
PubChem CID11371280
Molecular FormulaC21H18N4O
Molecular Weight342.40 g/mol
Exact Mass342.15
IUPAC Name2-[3-cyano-5,5-dimethyl-4-[(1E,3E)-5-(1-methyl-4-pyridinylidene)penta-1,3-dienyl]furan-2-ylidene]propanedinitrile
SMILESCN1C=CC(=C/C=C/C=C/C2=C(C#N)C(=C(C#N)C#N)OC2(C)C)C=C1
InChIInChI=1S/C21H18N4O/c1-21(2)19(18(15-24)20(26-21)17(13-22)14-23)8-6-4-5-7-16-9-11-25(3)12-10-16/h4-12H,1-3H3/b5-4+,8-6+
InChIKeyGHRVZKZJPNAAQL-DVBIZMGNSA-N
XLogP3.93
TPSA83.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-5,5-dimethyl-4-[(1E,3E)-5-(1-methyl-4-pyridinylidene)penta-1,3-dienyl]furan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-5,5-dimethyl-4-[(1E,3E)-5-(1-methyl-4-pyridinylidene)penta-1,3-dienyl]furan-2-ylidene]propanedinitrile (CID 11371280) is 2-[3-cyano-5,5-dimethyl-4-[(1E,3E)-5-(1-methyl-4-pyridinylidene)penta-1,3-dienyl]furan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-5,5-dimethyl-4-[(1E,3E)-5-(1-methyl-4-pyridinylidene)penta-1,3-dienyl]furan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-5,5-dimethyl-4-[(1E,3E)-5-(1-methyl-4-pyridinylidene)penta-1,3-dienyl]furan-2-ylidene]propanedinitrile is CN1C=CC(=C/C=C/C=C/C2=C(C#N)C(=C(C#N)C#N)OC2(C)C)C=C1.
What is the InChIKey of 2-[3-cyano-5,5-dimethyl-4-[(1E,3E)-5-(1-methyl-4-pyridinylidene)penta-1,3-dienyl]furan-2-ylidene]propanedinitrile?
The InChIKey is GHRVZKZJPNAAQL-DVBIZMGNSA-N. The full InChI is InChI=1S/C21H18N4O/c1-21(2)19(18(15-24)20(26-21)17(13-22)14-23)8-6-4-5-7-16-9-11-25(3)12-10-16/h4-12H,1-3H3/b5-4+,8-6+.
What are the key properties of 2-[3-cyano-5,5-dimethyl-4-[(1E,3E)-5-(1-methyl-4-pyridinylidene)penta-1,3-dienyl]furan-2-ylidene]propanedinitrile?
2-[3-cyano-5,5-dimethyl-4-[(1E,3E)-5-(1-methyl-4-pyridinylidene)penta-1,3-dienyl]furan-2-ylidene]propanedinitrile has a molecular weight of 342.40 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-5,5-dimethyl-4-[(1E,3E)-5-(1-methyl-4-pyridinylidene)penta-1,3-dienyl]furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 11371280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).