(E)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile

C26H22ClN3O2 — CID 6279629

About (E)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile

(E)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 6279629) has the molecular formula C26H22ClN3O2 and a molecular weight of 443.93 g/mol. Its IUPAC name is (E)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• PubChem CID: 6279629
• Molecular Formula: C26H22ClN3O2
• Molecular Weight: 443.93 g/mol
• Exact Mass: 443.14
• IUPAC Name: (E)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• SMILES: COc1cc(/C=C(\C#N)c2nc3cc(C)c(C)cc3[nH]2)ccc1OCc1ccccc1Cl
• InChI: InChI=1S/C26H22ClN3O2/c1-16-10-22-23(11-17(16)2)30-26(29-22)20(14-28)12-18-8-9-24(25(13-18)31-3)32-15-19-6-4-5-7-21(19)27/h4-13H,15H2,1-3H3,(H,29,30)/b20-12+
• InChIKey: UCOOIPAWWXMLCN-UDWIEESQSA-N
• XLogP: 6.48
• TPSA: 70.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.93
LogP ≤ 5	6.48
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 (E)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The IUPAC name of (E)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 6279629) is (E)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for (E)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The canonical SMILES for (E)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile is COc1cc(/C=C(\C#N)c2nc3cc(C)c(C)cc3[nH]2)ccc1OCc1ccccc1Cl.

What is the InChIKey of (E)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The InChIKey is UCOOIPAWWXMLCN-UDWIEESQSA-N. The full InChI is InChI=1S/C26H22ClN3O2/c1-16-10-22-23(11-17(16)2)30-26(29-22)20(14-28)12-18-8-9-24(25(13-18)31-3)32-15-19-6-4-5-7-21(19)27/h4-13H,15H2,1-3H3,(H,29,30)/b20-12+.

What are the key properties of (E)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

(E)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 443.93 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 6279629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).