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

C25H18Cl2IN3O2 — CID 126379275

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

(Z)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 126379275) has the molecular formula C25H18Cl2IN3O2 and a molecular weight of 590.25 g/mol. Its IUPAC name is (Z)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• PubChem CID: 126379275
• Molecular Formula: C25H18Cl2IN3O2
• Molecular Weight: 590.25 g/mol
• Exact Mass: 588.98
• IUPAC Name: (Z)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• SMILES: COc1cc(/C=C(/C#N)c2nc3ccc(C)cc3[nH]2)cc(I)c1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C25H18Cl2IN3O2/c1-14-3-6-21-22(7-14)31-25(30-21)17(12-29)8-16-10-20(28)24(23(11-16)32-2)33-13-15-4-5-18(26)19(27)9-15/h3-11H,13H2,1-2H3,(H,30,31)/b17-8-
• InChIKey: WOFCONHTZZAEQK-IUXPMGMMSA-N
• XLogP: 7.43
• TPSA: 70.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.25
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The IUPAC name of (Z)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 126379275) is (Z)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

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

The canonical SMILES for (Z)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is COc1cc(/C=C(/C#N)c2nc3ccc(C)cc3[nH]2)cc(I)c1OCc1ccc(Cl)c(Cl)c1.

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

The InChIKey is WOFCONHTZZAEQK-IUXPMGMMSA-N. The full InChI is InChI=1S/C25H18Cl2IN3O2/c1-14-3-6-21-22(7-14)31-25(30-21)17(12-29)8-16-10-20(28)24(23(11-16)32-2)33-13-15-4-5-18(26)19(27)9-15/h3-11H,13H2,1-2H3,(H,30,31)/b17-8-.

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

(Z)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 590.25 g/mol, XLogP of 7.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 126379275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).