(Z)-3-[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

C27H24BrN3O2 — CID 126378533

About (Z)-3-[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

(Z)-3-[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 126378533) has the molecular formula C27H24BrN3O2 and a molecular weight of 502.41 g/mol. Its IUPAC name is (Z)-3-[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• PubChem CID: 126378533
• Molecular Formula: C27H24BrN3O2
• Molecular Weight: 502.41 g/mol
• Exact Mass: 501.11
• IUPAC Name: (Z)-3-[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• SMILES: CCOc1cc(/C=C(/C#N)c2nc3ccc(C)cc3[nH]2)c(Br)cc1OCc1ccc(C)cc1
• InChI: InChI=1S/C27H24BrN3O2/c1-4-32-25-13-20(22(28)14-26(25)33-16-19-8-5-17(2)6-9-19)12-21(15-29)27-30-23-10-7-18(3)11-24(23)31-27/h5-14H,4,16H2,1-3H3,(H,30,31)/b21-12-
• InChIKey: IUPQTFLINBSJRG-MTJSOVHGSA-N
• XLogP: 6.98
• TPSA: 70.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.41
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
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 (Z)-3-[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The IUPAC name of (Z)-3-[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 126378533) is (Z)-3-[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for (Z)-3-[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The canonical SMILES for (Z)-3-[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is CCOc1cc(/C=C(/C#N)c2nc3ccc(C)cc3[nH]2)c(Br)cc1OCc1ccc(C)cc1.

What is the InChIKey of (Z)-3-[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The InChIKey is IUPQTFLINBSJRG-MTJSOVHGSA-N. The full InChI is InChI=1S/C27H24BrN3O2/c1-4-32-25-13-20(22(28)14-26(25)33-16-19-8-5-17(2)6-9-19)12-21(15-29)27-30-23-10-7-18(3)11-24(23)31-27/h5-14H,4,16H2,1-3H3,(H,30,31)/b21-12-.

What are the key properties of (Z)-3-[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

(Z)-3-[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 502.41 g/mol, XLogP of 6.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 126378533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).