(E)-2-(1H-benzimidazol-2-yl)-3-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile

C23H12ClF3N4O3 — CID 126093088

About (E)-2-(1H-benzimidazol-2-yl)-3-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile

(E)-2-(1H-benzimidazol-2-yl)-3-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile (PubChem CID 126093088) has the molecular formula C23H12ClF3N4O3 and a molecular weight of 484.82 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(1H-benzimidazol-2-yl)-3-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile
• PubChem CID: 126093088
• Molecular Formula: C23H12ClF3N4O3
• Molecular Weight: 484.82 g/mol
• Exact Mass: 484.06
• IUPAC Name: (E)-2-(1H-benzimidazol-2-yl)-3-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile
• SMILES: N#C/C(=C\c1cc(Cl)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1nc2ccccc2[nH]1
• InChI: InChI=1S/C23H12ClF3N4O3/c24-16-6-8-20(34-21-7-5-15(23(25,26)27)11-19(21)31(32)33)13(10-16)9-14(12-28)22-29-17-3-1-2-4-18(17)30-22/h1-11H,(H,29,30)/b14-9+
• InChIKey: WOONTHZPSRNAGN-NTEUORMPSA-N
• XLogP: 7.00
• TPSA: 104.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.82
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile?

The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile (CID 126093088) is (E)-2-(1H-benzimidazol-2-yl)-3-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile.

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

The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile is N#C/C(=C\c1cc(Cl)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1nc2ccccc2[nH]1.

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

The InChIKey is WOONTHZPSRNAGN-NTEUORMPSA-N. The full InChI is InChI=1S/C23H12ClF3N4O3/c24-16-6-8-20(34-21-7-5-15(23(25,26)27)11-19(21)31(32)33)13(10-16)9-14(12-28)22-29-17-3-1-2-4-18(17)30-22/h1-11H,(H,29,30)/b14-9+.

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

(E)-2-(1H-benzimidazol-2-yl)-3-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile has a molecular weight of 484.82 g/mol, XLogP of 7.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(1H-benzimidazol-2-yl)-3-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 126093088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).