4-[3-(3,5-dimethylanilino)-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile

C27H23N3O2 — CID 110589852

IUPAC4-[3-(3,5-dimethylanilino)-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
SMILESCc1cc(C)cc(NC2=C(c3ccc(C)c(C)c3)C(=O)N(c3ccc(C#N)cc3)C2=O)c1
InChIInChI=1S/C27H23N3O2/c1-16-11-17(2)13-22(12-16)29-25-24(21-8-5-18(3)19(4)14-21)26(31)30(27(25)32)23-9-6-20(15-28)7-10-23/h5-14,29H,1-4H3
InChIKeyBRRPNLKLXUOJNG-UHFFFAOYSA-N
MW421.50 g/mol
LogP5.19
Rot. Bonds4

About 4-[3-(3,5-dimethylanilino)-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile

4-[3-(3,5-dimethylanilino)-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile (PubChem CID 110589852) has the molecular formula C27H23N3O2 and a molecular weight of 421.50 g/mol. Its IUPAC name is 4-[3-(3,5-dimethylanilino)-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(3,5-dimethylanilino)-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
PubChem CID110589852
Molecular FormulaC27H23N3O2
Molecular Weight421.50 g/mol
Exact Mass421.18
IUPAC Name4-[3-(3,5-dimethylanilino)-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
SMILESCc1cc(C)cc(NC2=C(c3ccc(C)c(C)c3)C(=O)N(c3ccc(C#N)cc3)C2=O)c1
InChIInChI=1S/C27H23N3O2/c1-16-11-17(2)13-22(12-16)29-25-24(21-8-5-18(3)19(4)14-21)26(31)30(27(25)32)23-9-6-20(15-28)7-10-23/h5-14,29H,1-4H3
InChIKeyBRRPNLKLXUOJNG-UHFFFAOYSA-N
XLogP5.19
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-(3,5-dimethylanilino)-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile 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

4-[3-(3,4-dimethoxyphenyl)-4-(3,5-dimethylanilino)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110597260
4-[3-(3,4-dimethylanilino)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110585744
1-(4-butylphenyl)-3-(3,5-dimethylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110589471
4-[3-(2,5-dimethylanilino)-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110587434
4-[3-(2,5-dimethylanilino)-4-(4-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110593771
3-(3,4-dimethylanilino)-4-(3,4-dimethylphenyl)-1-phenylpyrrole-2,5-dione
CID 110589564
3-(3,4-dimethylphenyl)-4-(4-ethoxyanilino)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110589463
1-(4-chlorophenyl)-3-(3,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110589572
3-(3,5-dimethylanilino)-4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110600270
1-(4-chlorophenyl)-3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)pyrrole-2,5-dione
CID 110589576
4-[3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110550739
3-(3,4-dimethylanilino)-1-(3,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586689

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dimethylanilino)-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[3-(3,5-dimethylanilino)-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile (CID 110589852) is 4-[3-(3,5-dimethylanilino)-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-(3,5-dimethylanilino)-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-(3,5-dimethylanilino)-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile is Cc1cc(C)cc(NC2=C(c3ccc(C)c(C)c3)C(=O)N(c3ccc(C#N)cc3)C2=O)c1.
What is the InChIKey of 4-[3-(3,5-dimethylanilino)-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile?
The InChIKey is BRRPNLKLXUOJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O2/c1-16-11-17(2)13-22(12-16)29-25-24(21-8-5-18(3)19(4)14-21)26(31)30(27(25)32)23-9-6-20(15-28)7-10-23/h5-14,29H,1-4H3.
What are the key properties of 4-[3-(3,5-dimethylanilino)-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile?
4-[3-(3,5-dimethylanilino)-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile has a molecular weight of 421.50 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dimethylanilino)-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile is sourced from PubChem (CID 110589852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).