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

C28H21F3N4O4 — CID 126092341

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

(E)-2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]prop-2-enenitrile (PubChem CID 126092341) has the molecular formula C28H21F3N4O4 and a molecular weight of 534.49 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]prop-2-enenitrile
• PubChem CID: 126092341
• Molecular Formula: C28H21F3N4O4
• Molecular Weight: 534.49 g/mol
• Exact Mass: 534.15
• IUPAC Name: (E)-2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]prop-2-enenitrile
• SMILES: C=CCc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc(OCC)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
• InChI: InChI=1S/C28H21F3N4O4/c1-3-7-18-12-17(13-19(16-32)27-33-21-8-5-6-9-22(21)34-27)14-25(38-4-2)26(18)39-24-11-10-20(28(29,30)31)15-23(24)35(36)37/h3,5-6,8-15H,1,4,7H2,2H3,(H,33,34)/b19-13+
• InChIKey: UFMGGRGVOFPSDI-CPNJWEJPSA-N
• XLogP: 7.47
• TPSA: 114.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.49
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]prop-2-enenitrile?

The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]prop-2-enenitrile (CID 126092341) is (E)-2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]prop-2-enenitrile.

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

The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]prop-2-enenitrile is C=CCc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc(OCC)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-].

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

The InChIKey is UFMGGRGVOFPSDI-CPNJWEJPSA-N. The full InChI is InChI=1S/C28H21F3N4O4/c1-3-7-18-12-17(13-19(16-32)27-33-21-8-5-6-9-22(21)34-27)14-25(38-4-2)26(18)39-24-11-10-20(28(29,30)31)15-23(24)35(36)37/h3,5-6,8-15H,1,4,7H2,2H3,(H,33,34)/b19-13+.

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

(E)-2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]prop-2-enenitrile has a molecular weight of 534.49 g/mol, XLogP of 7.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]prop-2-enenitrile is sourced from PubChem (CID 126092341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).