3-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

C28H20ClN3O — CID 3958838

About 3-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

3-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 3958838) has the molecular formula C28H20ClN3O and a molecular weight of 449.94 g/mol. Its IUPAC name is 3-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• PubChem CID: 3958838
• Molecular Formula: C28H20ClN3O
• Molecular Weight: 449.94 g/mol
• Exact Mass: 449.13
• IUPAC Name: 3-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• SMILES: Cc1ccc2nc(C(C#N)=Cc3c(OCc4ccc(Cl)cc4)ccc4ccccc34)[nH]c2c1
• InChI: InChI=1S/C28H20ClN3O/c1-18-6-12-25-26(14-18)32-28(31-25)21(16-30)15-24-23-5-3-2-4-20(23)9-13-27(24)33-17-19-7-10-22(29)11-8-19/h2-15H,17H2,1H3,(H,31,32)
• InChIKey: ZOIZJEIMILWHKM-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 61.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.94
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The IUPAC name of 3-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 3958838) is 3-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for 3-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The canonical SMILES for 3-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is Cc1ccc2nc(C(C#N)=Cc3c(OCc4ccc(Cl)cc4)ccc4ccccc34)[nH]c2c1.

What is the InChIKey of 3-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The InChIKey is ZOIZJEIMILWHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClN3O/c1-18-6-12-25-26(14-18)32-28(31-25)21(16-30)15-24-23-5-3-2-4-20(23)9-13-27(24)33-17-19-7-10-22(29)11-8-19/h2-15H,17H2,1H3,(H,31,32).

What are the key properties of 3-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

3-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 449.94 g/mol, XLogP of 7.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 3958838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).