(E)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

C26H16F6IN3O5 — CID 126085652

About (E)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

(E)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 126085652) has the molecular formula C26H16F6IN3O5 and a molecular weight of 691.32 g/mol. Its IUPAC name is (E)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 126085652
• Molecular Formula: C26H16F6IN3O5
• Molecular Weight: 691.32 g/mol
• Exact Mass: 691.00
• IUPAC Name: (E)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: CCOc1cc(/C=C(\C#N)C(=O)Nc2cccc(C(F)(F)F)c2)cc(I)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
• InChI: InChI=1S/C26H16F6IN3O5/c1-2-40-22-10-14(8-15(13-34)24(37)35-18-5-3-4-16(11-18)25(27,28)29)9-19(33)23(22)41-21-7-6-17(26(30,31)32)12-20(21)36(38)39/h3-12H,2H2,1H3,(H,35,37)/b15-8+
• InChIKey: FHIAENSIVCMKBA-OVCLIPMQSA-N
• XLogP: 7.97
• TPSA: 114.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.32
LogP ≤ 5	7.97
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-cyano-3-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of (E)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 126085652) is (E)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is CCOc1cc(/C=C(\C#N)C(=O)Nc2cccc(C(F)(F)F)c2)cc(I)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-].

What is the InChIKey of (E)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is FHIAENSIVCMKBA-OVCLIPMQSA-N. The full InChI is InChI=1S/C26H16F6IN3O5/c1-2-40-22-10-14(8-15(13-34)24(37)35-18-5-3-4-16(11-18)25(27,28)29)9-19(33)23(22)41-21-7-6-17(26(30,31)32)12-20(21)36(38)39/h3-12H,2H2,1H3,(H,35,37)/b15-8+.

What are the key properties of (E)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

(E)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 691.32 g/mol, XLogP of 7.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 126085652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).