(E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile;ethanol

C32H30N4O — CID 139178886

About (E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile;ethanol

(E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile;ethanol (PubChem CID 139178886) has the molecular formula C32H30N4O and a molecular weight of 486.62 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile;ethanol.

Molecular Properties

• Compound Name: (E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile;ethanol
• PubChem CID: 139178886
• Molecular Formula: C32H30N4O
• Molecular Weight: 486.62 g/mol
• Exact Mass: 486.24
• IUPAC Name: (E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile;ethanol
• SMILES: CCO.Cc1ccc(N(c2ccc(C)cc2)c2ccc(/C=C(\C#N)c3nc4ccccc4[nH]3)cc2)cc1
• InChI: InChI=1S/C30H24N4.C2H6O/c1-21-7-13-25(14-8-21)34(26-15-9-22(2)10-16-26)27-17-11-23(12-18-27)19-24(20-31)30-32-28-5-3-4-6-29(28)33-30;1-2-3/h3-19H,1-2H3,(H,32,33);3H,2H2,1H3/b24-19+
• InChIKey: VLEAFMVIJZYWQB-UUWMJBOLSA-N
• XLogP: 7.71
• TPSA: 75.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.62
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile;ethanol?

The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile;ethanol (CID 139178886) is (E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile;ethanol.

What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile;ethanol?

The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile;ethanol is CCO.Cc1ccc(N(c2ccc(C)cc2)c2ccc(/C=C(\C#N)c3nc4ccccc4[nH]3)cc2)cc1.

What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile;ethanol?

The InChIKey is VLEAFMVIJZYWQB-UUWMJBOLSA-N. The full InChI is InChI=1S/C30H24N4.C2H6O/c1-21-7-13-25(14-8-21)34(26-15-9-22(2)10-16-26)27-17-11-23(12-18-27)19-24(20-31)30-32-28-5-3-4-6-29(28)33-30;1-2-3/h3-19H,1-2H3,(H,32,33);3H,2H2,1H3/b24-19+;.

What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile;ethanol?

(E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile;ethanol has a molecular weight of 486.62 g/mol, XLogP of 7.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile;ethanol is sourced from PubChem (CID 139178886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).