2-[3-[2-cyano-2-(3-cyanophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylfuran-3-carbonitrile

C23H18N4O — CID 3943758

IUPAC2-[3-[2-cyano-2-(3-cyanophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylfuran-3-carbonitrile
SMILESCc1oc(-n2c(C)cc(C=C(C#N)c3cccc(C#N)c3)c2C)c(C#N)c1C
InChIInChI=1S/C23H18N4O/c1-14-8-20(10-21(12-25)19-7-5-6-18(9-19)11-24)16(3)27(14)23-22(13-26)15(2)17(4)28-23/h5-10H,1-4H3
InChIKeyWWHBPJKZYBSZLG-UHFFFAOYSA-N
MW366.42 g/mol
LogP5.11
Rot. Bonds3

About 2-[3-[2-cyano-2-(3-cyanophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylfuran-3-carbonitrile

2-[3-[2-cyano-2-(3-cyanophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylfuran-3-carbonitrile (PubChem CID 3943758) has the molecular formula C23H18N4O and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-[3-[2-cyano-2-(3-cyanophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylfuran-3-carbonitrile.

Molecular Properties

Compound Name2-[3-[2-cyano-2-(3-cyanophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylfuran-3-carbonitrile
PubChem CID3943758
Molecular FormulaC23H18N4O
Molecular Weight366.42 g/mol
Exact Mass366.15
IUPAC Name2-[3-[2-cyano-2-(3-cyanophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylfuran-3-carbonitrile
SMILESCc1oc(-n2c(C)cc(C=C(C#N)c3cccc(C#N)c3)c2C)c(C#N)c1C
InChIInChI=1S/C23H18N4O/c1-14-8-20(10-21(12-25)19-7-5-6-18(9-19)11-24)16(3)27(14)23-22(13-26)15(2)17(4)28-23/h5-10H,1-4H3
InChIKeyWWHBPJKZYBSZLG-UHFFFAOYSA-N
XLogP5.11
TPSA89.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.42
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-[2-cyano-2-(3-cyanophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylfuran-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(E)-1-cyano-2-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]ethenyl]benzonitrile
CID 124549347
(Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-phenylprop-2-enenitrile
CID 1206021
N-[(Z)-[1-(3-cyano-4,5-dimethylfuran-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-3-carboxamide
CID 6142217
3-[(Z)-1-cyano-2-(2-methoxyphenyl)ethenyl]benzonitrile
CID 2243607
3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-phenylprop-2-enenitrile
CID 3115768
(Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126393904
2-[3-(trifluoromethyl)phenyl]-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile
CID 2890174
2,4-dichloro-N-[(Z)-[1-(3-cyano-4,5-dimethylfuran-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126372137
(Z)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 1252409
(E)-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375096
(Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374782
3-[2-(4-chlorophenyl)-1-cyanoethenyl]benzonitrile
CID 3913504

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-cyano-2-(3-cyanophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylfuran-3-carbonitrile?
The IUPAC name of 2-[3-[2-cyano-2-(3-cyanophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylfuran-3-carbonitrile (CID 3943758) is 2-[3-[2-cyano-2-(3-cyanophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylfuran-3-carbonitrile.
What is the SMILES notation for 2-[3-[2-cyano-2-(3-cyanophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylfuran-3-carbonitrile?
The canonical SMILES for 2-[3-[2-cyano-2-(3-cyanophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylfuran-3-carbonitrile is Cc1oc(-n2c(C)cc(C=C(C#N)c3cccc(C#N)c3)c2C)c(C#N)c1C.
What is the InChIKey of 2-[3-[2-cyano-2-(3-cyanophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylfuran-3-carbonitrile?
The InChIKey is WWHBPJKZYBSZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O/c1-14-8-20(10-21(12-25)19-7-5-6-18(9-19)11-24)16(3)27(14)23-22(13-26)15(2)17(4)28-23/h5-10H,1-4H3.
What are the key properties of 2-[3-[2-cyano-2-(3-cyanophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylfuran-3-carbonitrile?
2-[3-[2-cyano-2-(3-cyanophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylfuran-3-carbonitrile has a molecular weight of 366.42 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-cyano-2-(3-cyanophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylfuran-3-carbonitrile is sourced from PubChem (CID 3943758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).