(Z)-3-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

C24H16BrI2N3O — CID 126378590

About (Z)-3-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

(Z)-3-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 126378590) has the molecular formula C24H16BrI2N3O and a molecular weight of 696.12 g/mol. Its IUPAC name is (Z)-3-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• PubChem CID: 126378590
• Molecular Formula: C24H16BrI2N3O
• Molecular Weight: 696.12 g/mol
• Exact Mass: 694.86
• IUPAC Name: (Z)-3-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• SMILES: Cc1ccc2nc(/C(C#N)=C\c3cc(I)c(OCc4ccc(Br)cc4)c(I)c3)[nH]c2c1
• InChI: InChI=1S/C24H16BrI2N3O/c1-14-2-7-21-22(8-14)30-24(29-21)17(12-28)9-16-10-19(26)23(20(27)11-16)31-13-15-3-5-18(25)6-4-15/h2-11H,13H2,1H3,(H,29,30)/b17-9-
• InChIKey: JEHDYIOBHZMUND-MFOYZWKCSA-N
• XLogP: 7.49
• TPSA: 61.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.12
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The IUPAC name of (Z)-3-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 126378590) is (Z)-3-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for (Z)-3-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The canonical SMILES for (Z)-3-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is Cc1ccc2nc(/C(C#N)=C\c3cc(I)c(OCc4ccc(Br)cc4)c(I)c3)[nH]c2c1.

What is the InChIKey of (Z)-3-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The InChIKey is JEHDYIOBHZMUND-MFOYZWKCSA-N. The full InChI is InChI=1S/C24H16BrI2N3O/c1-14-2-7-21-22(8-14)30-24(29-21)17(12-28)9-16-10-19(26)23(20(27)11-16)31-13-15-3-5-18(25)6-4-15/h2-11H,13H2,1H3,(H,29,30)/b17-9-.

What are the key properties of (Z)-3-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

(Z)-3-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 696.12 g/mol, XLogP of 7.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 126378590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).