(E)-N-benzyl-2-cyano-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide

C24H14Br2F3N3O4 — CID 126091999

About (E)-N-benzyl-2-cyano-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide

(E)-N-benzyl-2-cyano-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide (PubChem CID 126091999) has the molecular formula C24H14Br2F3N3O4 and a molecular weight of 625.20 g/mol. Its IUPAC name is (E)-N-benzyl-2-cyano-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-benzyl-2-cyano-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide
• PubChem CID: 126091999
• Molecular Formula: C24H14Br2F3N3O4
• Molecular Weight: 625.20 g/mol
• Exact Mass: 622.93
• IUPAC Name: (E)-N-benzyl-2-cyano-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide
• SMILES: N#C/C(=C\c1cc(Br)c(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Br)c1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C24H14Br2F3N3O4/c25-18-9-15(8-16(12-30)23(33)31-13-14-4-2-1-3-5-14)10-19(26)22(18)36-21-7-6-17(24(27,28)29)11-20(21)32(34)35/h1-11H,13H2,(H,31,33)/b16-8+
• InChIKey: CKVOQYLDXPWDNY-LZYBPNLTSA-N
• XLogP: 7.15
• TPSA: 105.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.20
LogP ≤ 5	7.15
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)-N-benzyl-2-cyano-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide?

The IUPAC name of (E)-N-benzyl-2-cyano-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide (CID 126091999) is (E)-N-benzyl-2-cyano-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide.

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

The canonical SMILES for (E)-N-benzyl-2-cyano-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide is N#C/C(=C\c1cc(Br)c(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Br)c1)C(=O)NCc1ccccc1.

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

The InChIKey is CKVOQYLDXPWDNY-LZYBPNLTSA-N. The full InChI is InChI=1S/C24H14Br2F3N3O4/c25-18-9-15(8-16(12-30)23(33)31-13-14-4-2-1-3-5-14)10-19(26)22(18)36-21-7-6-17(24(27,28)29)11-20(21)32(34)35/h1-11H,13H2,(H,31,33)/b16-8+.

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

(E)-N-benzyl-2-cyano-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide has a molecular weight of 625.20 g/mol, XLogP of 7.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-benzyl-2-cyano-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 126091999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).