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

C19H15N3O3 — CID 138373961

IUPAC2-[3-cyano-4-[(E)-2-(2-hydroxy-5-methoxyphenyl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
SMILESCOc1ccc(O)c(/C=C/C2=C(C#N)C(=C(C#N)C#N)OC2(C)C)c1
InChIInChI=1S/C19H15N3O3/c1-19(2)16(15(11-22)18(25-19)13(9-20)10-21)6-4-12-8-14(24-3)5-7-17(12)23/h4-8,23H,1-3H3/b6-4+
InChIKeyWKZOTOKTGRQRKY-GQCTYLIASA-N
MW333.35 g/mol
LogP3.34
Rot. Bonds3

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

2-[3-cyano-4-[(E)-2-(2-hydroxy-5-methoxyphenyl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile (PubChem CID 138373961) has the molecular formula C19H15N3O3 and a molecular weight of 333.35 g/mol. Its IUPAC name is 2-[3-cyano-4-[(E)-2-(2-hydroxy-5-methoxyphenyl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-4-[(E)-2-(2-hydroxy-5-methoxyphenyl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
PubChem CID138373961
Molecular FormulaC19H15N3O3
Molecular Weight333.35 g/mol
Exact Mass333.11
IUPAC Name2-[3-cyano-4-[(E)-2-(2-hydroxy-5-methoxyphenyl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
SMILESCOc1ccc(O)c(/C=C/C2=C(C#N)C(=C(C#N)C#N)OC2(C)C)c1
InChIInChI=1S/C19H15N3O3/c1-19(2)16(15(11-22)18(25-19)13(9-20)10-21)6-4-12-8-14(24-3)5-7-17(12)23/h4-8,23H,1-3H3/b6-4+
InChIKeyWKZOTOKTGRQRKY-GQCTYLIASA-N
XLogP3.34
TPSA110.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxyphenyl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 132603037
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-[5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 102406600
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-(dibutylamino)-2-methoxyphenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;4-(dibutylamino)-2-methoxybenzaldehyde
CID 169423985
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-[4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]phenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]benzaldehyde
CID 160875256
2-[(2-hydroxy-5-methoxyphenyl)methylidene]propanedinitrile
CID 45091628
4-(2-hydroxy-5-methoxyphenyl)but-3-enenitrile
CID 170799520
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-(2-hydroxy-5-methoxyphenyl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-4-[(E)-2-(2-hydroxy-5-methoxyphenyl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile (CID 138373961) is 2-[3-cyano-4-[(E)-2-(2-hydroxy-5-methoxyphenyl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-4-[(E)-2-(2-hydroxy-5-methoxyphenyl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-4-[(E)-2-(2-hydroxy-5-methoxyphenyl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile is COc1ccc(O)c(/C=C/C2=C(C#N)C(=C(C#N)C#N)OC2(C)C)c1.
What is the InChIKey of 2-[3-cyano-4-[(E)-2-(2-hydroxy-5-methoxyphenyl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The InChIKey is WKZOTOKTGRQRKY-GQCTYLIASA-N. The full InChI is InChI=1S/C19H15N3O3/c1-19(2)16(15(11-22)18(25-19)13(9-20)10-21)6-4-12-8-14(24-3)5-7-17(12)23/h4-8,23H,1-3H3/b6-4+.
What are the key properties of 2-[3-cyano-4-[(E)-2-(2-hydroxy-5-methoxyphenyl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?
2-[3-cyano-4-[(E)-2-(2-hydroxy-5-methoxyphenyl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile has a molecular weight of 333.35 g/mol, XLogP of 3.34, 3 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-(2-hydroxy-5-methoxyphenyl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile is sourced from PubChem (CID 138373961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).