(E)-2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile

C25H18F3N3O2 — CID 5293828

About (E)-2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile

(E)-2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile (PubChem CID 5293828) has the molecular formula C25H18F3N3O2 and a molecular weight of 449.43 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile
• PubChem CID: 5293828
• Molecular Formula: C25H18F3N3O2
• Molecular Weight: 449.43 g/mol
• Exact Mass: 449.14
• IUPAC Name: (E)-2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile
• SMILES: COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1OCc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C25H18F3N3O2/c1-32-23-13-16(11-18(14-29)24-30-20-7-2-3-8-21(20)31-24)9-10-22(23)33-15-17-5-4-6-19(12-17)25(26,27)28/h2-13H,15H2,1H3,(H,30,31)/b18-11+
• InChIKey: OKUUEOCCGDFCNP-WOJGMQOQSA-N
• XLogP: 6.23
• TPSA: 70.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.43
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile (CID 5293828) is (E)-2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile.

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

The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile is COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1OCc1cccc(C(F)(F)F)c1.

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

The InChIKey is OKUUEOCCGDFCNP-WOJGMQOQSA-N. The full InChI is InChI=1S/C25H18F3N3O2/c1-32-23-13-16(11-18(14-29)24-30-20-7-2-3-8-21(20)31-24)9-10-22(23)33-15-17-5-4-6-19(12-17)25(26,27)28/h2-13H,15H2,1H3,(H,30,31)/b18-11+.

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

(E)-2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile has a molecular weight of 449.43 g/mol, XLogP of 6.23, 6 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-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 5293828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).