(Z)-3-(2-chloro-4-nonoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile

C27H32ClN3O — CID 110529960

About (Z)-3-(2-chloro-4-nonoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile

(Z)-3-(2-chloro-4-nonoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 110529960) has the molecular formula C27H32ClN3O and a molecular weight of 450.03 g/mol. Its IUPAC name is (Z)-3-(2-chloro-4-nonoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-(2-chloro-4-nonoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• PubChem CID: 110529960
• Molecular Formula: C27H32ClN3O
• Molecular Weight: 450.03 g/mol
• Exact Mass: 449.22
• IUPAC Name: (Z)-3-(2-chloro-4-nonoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• SMILES: CCCCCCCCCOc1ccc(/C=C(/C#N)c2nc3cc(C)c(C)cc3[nH]2)c(Cl)c1
• InChI: InChI=1S/C27H32ClN3O/c1-4-5-6-7-8-9-10-13-32-23-12-11-21(24(28)17-23)16-22(18-29)27-30-25-14-19(2)20(3)15-26(25)31-27/h11-12,14-17H,4-10,13H2,1-3H3,(H,30,31)/b22-16-
• InChIKey: GJLVRZCYKDJWDF-JWGURIENSA-N
• XLogP: 8.03
• TPSA: 61.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.03
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-chloro-4-nonoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The IUPAC name of (Z)-3-(2-chloro-4-nonoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 110529960) is (Z)-3-(2-chloro-4-nonoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for (Z)-3-(2-chloro-4-nonoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The canonical SMILES for (Z)-3-(2-chloro-4-nonoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile is CCCCCCCCCOc1ccc(/C=C(/C#N)c2nc3cc(C)c(C)cc3[nH]2)c(Cl)c1.

What is the InChIKey of (Z)-3-(2-chloro-4-nonoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The InChIKey is GJLVRZCYKDJWDF-JWGURIENSA-N. The full InChI is InChI=1S/C27H32ClN3O/c1-4-5-6-7-8-9-10-13-32-23-12-11-21(24(28)17-23)16-22(18-29)27-30-25-14-19(2)20(3)15-26(25)31-27/h11-12,14-17H,4-10,13H2,1-3H3,(H,30,31)/b22-16-.

What are the key properties of (Z)-3-(2-chloro-4-nonoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

(Z)-3-(2-chloro-4-nonoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 450.03 g/mol, XLogP of 8.03, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(2-chloro-4-nonoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 110529960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).