2-[3-cyano-4-[(E)-2-(2-hydroxy-6-methoxyphenyl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile

C19H15N3O3 — CID 138373964

IUPAC2-[3-cyano-4-[(E)-2-(2-hydroxy-6-methoxyphenyl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
SMILESCOc1cccc(O)c1/C=C/C1=C(C#N)C(=C(C#N)C#N)OC1(C)C
InChIInChI=1S/C19H15N3O3/c1-19(2)15(14(11-22)18(25-19)12(9-20)10-21)8-7-13-16(23)5-4-6-17(13)24-3/h4-8,23H,1-3H3/b8-7+
InChIKeyJDKRQXQEZNZEEK-BQYQJAHWSA-N
MW333.35 g/mol
LogP3.34
Rot. Bonds3

About 2-[3-cyano-4-[(E)-2-(2-hydroxy-6-methoxyphenyl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile

2-[3-cyano-4-[(E)-2-(2-hydroxy-6-methoxyphenyl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile (PubChem CID 138373964) 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-6-methoxyphenyl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-4-[(E)-2-(2-hydroxy-6-methoxyphenyl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
PubChem CID138373964
Molecular FormulaC19H15N3O3
Molecular Weight333.35 g/mol
Exact Mass333.11
IUPAC Name2-[3-cyano-4-[(E)-2-(2-hydroxy-6-methoxyphenyl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
SMILESCOc1cccc(O)c1/C=C/C1=C(C#N)C(=C(C#N)C#N)OC1(C)C
InChIInChI=1S/C19H15N3O3/c1-19(2)15(14(11-22)18(25-19)12(9-20)10-21)8-7-13-16(23)5-4-6-17(13)24-3/h4-8,23H,1-3H3/b8-7+
InChIKeyJDKRQXQEZNZEEK-BQYQJAHWSA-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-(4-hydroxynaphthalen-1-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 122225914
2-[3-cyano-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 102221399
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-indazol-7-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 122546990
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-[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-[15-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]-11,11-dihexyl-10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaen-6-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 176800575
2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile
CID 88856805
2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-(oxiran-2-ylmethoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 88857469
5,5-dimethyl-2-oxo-4-[(E)-prop-1-enyl]furan-3-carbonitrile
CID 171836960
2-[4-[(E)-2-[11-[4-[bis(2-hydroxyethyl)amino]-2-methoxyphenyl]-8,8-dibutyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 171455062

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-[(E)-2-(2-hydroxy-6-methoxyphenyl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-4-[(E)-2-(2-hydroxy-6-methoxyphenyl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile (CID 138373964) is 2-[3-cyano-4-[(E)-2-(2-hydroxy-6-methoxyphenyl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-4-[(E)-2-(2-hydroxy-6-methoxyphenyl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-4-[(E)-2-(2-hydroxy-6-methoxyphenyl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile is COc1cccc(O)c1/C=C/C1=C(C#N)C(=C(C#N)C#N)OC1(C)C.
What is the InChIKey of 2-[3-cyano-4-[(E)-2-(2-hydroxy-6-methoxyphenyl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The InChIKey is JDKRQXQEZNZEEK-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H15N3O3/c1-19(2)15(14(11-22)18(25-19)12(9-20)10-21)8-7-13-16(23)5-4-6-17(13)24-3/h4-8,23H,1-3H3/b8-7+.
What are the key properties of 2-[3-cyano-4-[(E)-2-(2-hydroxy-6-methoxyphenyl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?
2-[3-cyano-4-[(E)-2-(2-hydroxy-6-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-6-methoxyphenyl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile is sourced from PubChem (CID 138373964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).