(E)-3-[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-cyano-N-phenylprop-2-enamide

C23H13BrF3N3O4 — CID 126099706

About (E)-3-[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-cyano-N-phenylprop-2-enamide

(E)-3-[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-cyano-N-phenylprop-2-enamide (PubChem CID 126099706) has the molecular formula C23H13BrF3N3O4 and a molecular weight of 532.27 g/mol. Its IUPAC name is (E)-3-[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-cyano-N-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
• PubChem CID: 126099706
• Molecular Formula: C23H13BrF3N3O4
• Molecular Weight: 532.27 g/mol
• Exact Mass: 531.00
• IUPAC Name: (E)-3-[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
• SMILES: N#C/C(=C\c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Br)c1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C23H13BrF3N3O4/c24-18-11-14(10-15(13-28)22(31)29-17-4-2-1-3-5-17)6-8-20(18)34-21-9-7-16(23(25,26)27)12-19(21)30(32)33/h1-12H,(H,29,31)/b15-10+
• InChIKey: YWORZAFXSUDISX-XNTDXEJSSA-N
• XLogP: 6.71
• TPSA: 105.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.27
LogP ≤ 5	6.71
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': '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)-3-[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-cyano-N-phenylprop-2-enamide?

The IUPAC name of (E)-3-[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-cyano-N-phenylprop-2-enamide (CID 126099706) is (E)-3-[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-cyano-N-phenylprop-2-enamide.

What is the SMILES notation for (E)-3-[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-cyano-N-phenylprop-2-enamide?

The canonical SMILES for (E)-3-[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-cyano-N-phenylprop-2-enamide is N#C/C(=C\c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Br)c1)C(=O)Nc1ccccc1.

What is the InChIKey of (E)-3-[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-cyano-N-phenylprop-2-enamide?

The InChIKey is YWORZAFXSUDISX-XNTDXEJSSA-N. The full InChI is InChI=1S/C23H13BrF3N3O4/c24-18-11-14(10-15(13-28)22(31)29-17-4-2-1-3-5-17)6-8-20(18)34-21-9-7-16(23(25,26)27)12-19(21)30(32)33/h1-12H,(H,29,31)/b15-10+.

What are the key properties of (E)-3-[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-cyano-N-phenylprop-2-enamide?

(E)-3-[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-cyano-N-phenylprop-2-enamide has a molecular weight of 532.27 g/mol, XLogP of 6.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-cyano-N-phenylprop-2-enamide is sourced from PubChem (CID 126099706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).