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

C26H30N4O2 — CID 88967902

IUPAC2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-hydroxyphenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
SMILESCCCCN(CCCC)c1ccc(/C=C/C2=C(C#N)C(=C(C#N)C#N)OC2(C)C)c(O)c1
InChIInChI=1S/C26H30N4O2/c1-5-7-13-30(14-8-6-2)21-11-9-19(24(31)15-21)10-12-23-22(18-29)25(20(16-27)17-28)32-26(23,3)4/h9-12,15,31H,5-8,13-14H2,1-4H3/b12-10+
InChIKeyISICQQZQCZFZAI-ZRDIBKRKSA-N
MW430.55 g/mol
LogP5.74
Rot. Bonds9

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

2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-hydroxyphenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile (PubChem CID 88967902) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-hydroxyphenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-hydroxyphenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
PubChem CID88967902
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC Name2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-hydroxyphenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
SMILESCCCCN(CCCC)c1ccc(/C=C/C2=C(C#N)C(=C(C#N)C#N)OC2(C)C)c(O)c1
InChIInChI=1S/C26H30N4O2/c1-5-7-13-30(14-8-6-2)21-11-9-19(24(31)15-21)10-12-23-22(18-29)25(20(16-27)17-28)32-26(23,3)4/h9-12,15,31H,5-8,13-14H2,1-4H3/b12-10+
InChIKeyISICQQZQCZFZAI-ZRDIBKRKSA-N
XLogP5.74
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(dibutylamino)-2-hydroxyphenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-hydroxyphenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile (CID 88967902) is 2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-hydroxyphenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-hydroxyphenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-hydroxyphenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile is CCCCN(CCCC)c1ccc(/C=C/C2=C(C#N)C(=C(C#N)C#N)OC2(C)C)c(O)c1.
What is the InChIKey of 2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-hydroxyphenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The InChIKey is ISICQQZQCZFZAI-ZRDIBKRKSA-N. The full InChI is InChI=1S/C26H30N4O2/c1-5-7-13-30(14-8-6-2)21-11-9-19(24(31)15-21)10-12-23-22(18-29)25(20(16-27)17-28)32-26(23,3)4/h9-12,15,31H,5-8,13-14H2,1-4H3/b12-10+.
What are the key properties of 2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-hydroxyphenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?
2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-hydroxyphenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile has a molecular weight of 430.55 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-hydroxyphenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile is sourced from PubChem (CID 88967902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).