(E)-2-(1H-benzimidazol-2-yl)-3-[5-chloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enenitrile

C25H20ClN3O2 — CID 50870506

About (E)-2-(1H-benzimidazol-2-yl)-3-[5-chloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enenitrile

(E)-2-(1H-benzimidazol-2-yl)-3-[5-chloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enenitrile (PubChem CID 50870506) has the molecular formula C25H20ClN3O2 and a molecular weight of 429.91 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-[5-chloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(1H-benzimidazol-2-yl)-3-[5-chloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enenitrile
• PubChem CID: 50870506
• Molecular Formula: C25H20ClN3O2
• Molecular Weight: 429.91 g/mol
• Exact Mass: 429.12
• IUPAC Name: (E)-2-(1H-benzimidazol-2-yl)-3-[5-chloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enenitrile
• SMILES: Cc1ccc(OCCOc2ccc(Cl)cc2/C=C(\C#N)c2nc3ccccc3[nH]2)cc1
• InChI: InChI=1S/C25H20ClN3O2/c1-17-6-9-21(10-7-17)30-12-13-31-24-11-8-20(26)15-18(24)14-19(16-27)25-28-22-4-2-3-5-23(22)29-25/h2-11,14-15H,12-13H2,1H3,(H,28,29)/b19-14+
• InChIKey: ILVHQHKKSPCGJA-XMHGGMMESA-N
• XLogP: 6.05
• TPSA: 70.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.91
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 (E)-2-(1H-benzimidazol-2-yl)-3-[5-chloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enenitrile?

The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[5-chloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enenitrile (CID 50870506) is (E)-2-(1H-benzimidazol-2-yl)-3-[5-chloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enenitrile.

What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-[5-chloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enenitrile?

The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-[5-chloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enenitrile is Cc1ccc(OCCOc2ccc(Cl)cc2/C=C(\C#N)c2nc3ccccc3[nH]2)cc1.

What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-[5-chloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enenitrile?

The InChIKey is ILVHQHKKSPCGJA-XMHGGMMESA-N. The full InChI is InChI=1S/C25H20ClN3O2/c1-17-6-9-21(10-7-17)30-12-13-31-24-11-8-20(26)15-18(24)14-19(16-27)25-28-22-4-2-3-5-23(22)29-25/h2-11,14-15H,12-13H2,1H3,(H,28,29)/b19-14+.

What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-[5-chloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enenitrile?

(E)-2-(1H-benzimidazol-2-yl)-3-[5-chloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enenitrile has a molecular weight of 429.91 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(1H-benzimidazol-2-yl)-3-[5-chloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 50870506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).