2-[3-cyano-4-[(E)-2-(4-hydroxynaphthalen-1-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile

C22H15N3O2 — CID 122225914

IUPAC2-[3-cyano-4-[(E)-2-(4-hydroxynaphthalen-1-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
SMILESCC1(C)OC(=C(C#N)C#N)C(C#N)=C1/C=C/c1ccc(O)c2ccccc12
InChIInChI=1S/C22H15N3O2/c1-22(2)19(18(13-25)21(27-22)15(11-23)12-24)9-7-14-8-10-20(26)17-6-4-3-5-16(14)17/h3-10,26H,1-2H3/b9-7+
InChIKeyLZGSJKYCVRJXEQ-VQHVLOKHSA-N
MW353.38 g/mol
LogP4.49
Rot. Bonds2

About 2-[3-cyano-4-[(E)-2-(4-hydroxynaphthalen-1-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile

2-[3-cyano-4-[(E)-2-(4-hydroxynaphthalen-1-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile (PubChem CID 122225914) has the molecular formula C22H15N3O2 and a molecular weight of 353.38 g/mol. Its IUPAC name is 2-[3-cyano-4-[(E)-2-(4-hydroxynaphthalen-1-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-4-[(E)-2-(4-hydroxynaphthalen-1-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
PubChem CID122225914
Molecular FormulaC22H15N3O2
Molecular Weight353.38 g/mol
Exact Mass353.12
IUPAC Name2-[3-cyano-4-[(E)-2-(4-hydroxynaphthalen-1-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
SMILESCC1(C)OC(=C(C#N)C#N)C(C#N)=C1/C=C/c1ccc(O)c2ccccc12
InChIInChI=1S/C22H15N3O2/c1-22(2)19(18(13-25)21(27-22)15(11-23)12-24)9-7-14-8-10-20(26)17-6-4-3-5-16(14)17/h3-10,26H,1-2H3/b9-7+
InChIKeyLZGSJKYCVRJXEQ-VQHVLOKHSA-N
XLogP4.49
TPSA100.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-cyano-4-[(E)-2-[4-(dibutylamino)naphthalen-1-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 102145543
2-[3-cyano-4-[(E)-2-(2-hydroxy-5-methoxyphenyl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 138373961
2-[3-cyano-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 102221399
2-[3-cyano-5,5-dimethyl-4-[2-[4-(N-phenylanilino)phenyl]ethenyl]furan-2-ylidene]propanedinitrile
CID 72753310
2-[3-cyano-4-[(E)-2-(2-hydroxy-6-methoxyphenyl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 138373964
2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-hydroxyphenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 88967902
2-[3-cyano-4-[(E)-2-(1H-indazol-7-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 122546990
2-[3-cyano-4-[(E)-2-(4-methoxyphenyl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 132603037
2-[3-cyano-4-[(E)-2-[5-(dimethylamino)thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 102423654
2-[3-cyano-5,5-dimethyl-4-[(E)-2-(3-nitrophenyl)ethenyl]furan-2-ylidene]propanedinitrile
CID 11045821
2-[3-cyano-4-[(E)-2-(1H-imidazol-5-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 102436177
2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(diethylamino)-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 102526824

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-[(E)-2-(4-hydroxynaphthalen-1-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-4-[(E)-2-(4-hydroxynaphthalen-1-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile (CID 122225914) is 2-[3-cyano-4-[(E)-2-(4-hydroxynaphthalen-1-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-4-[(E)-2-(4-hydroxynaphthalen-1-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-4-[(E)-2-(4-hydroxynaphthalen-1-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile is CC1(C)OC(=C(C#N)C#N)C(C#N)=C1/C=C/c1ccc(O)c2ccccc12.
What is the InChIKey of 2-[3-cyano-4-[(E)-2-(4-hydroxynaphthalen-1-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The InChIKey is LZGSJKYCVRJXEQ-VQHVLOKHSA-N. The full InChI is InChI=1S/C22H15N3O2/c1-22(2)19(18(13-25)21(27-22)15(11-23)12-24)9-7-14-8-10-20(26)17-6-4-3-5-16(14)17/h3-10,26H,1-2H3/b9-7+.
What are the key properties of 2-[3-cyano-4-[(E)-2-(4-hydroxynaphthalen-1-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?
2-[3-cyano-4-[(E)-2-(4-hydroxynaphthalen-1-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile has a molecular weight of 353.38 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-[(E)-2-(4-hydroxynaphthalen-1-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile is sourced from PubChem (CID 122225914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).