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

C23H12Br2F3N3O5 — CID 126097210

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

(E)-2-cyano-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide (PubChem CID 126097210) has the molecular formula C23H12Br2F3N3O5 and a molecular weight of 627.17 g/mol. Its IUPAC name is (E)-2-cyano-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide
• PubChem CID: 126097210
• Molecular Formula: C23H12Br2F3N3O5
• Molecular Weight: 627.17 g/mol
• Exact Mass: 624.91
• IUPAC Name: (E)-2-cyano-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-hydroxyphenyl)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)Nc1ccc(O)cc1
• InChI: InChI=1S/C23H12Br2F3N3O5/c24-17-8-12(7-13(11-29)22(33)30-15-2-4-16(32)5-3-15)9-18(25)21(17)36-20-6-1-14(23(26,27)28)10-19(20)31(34)35/h1-10,32H,(H,30,33)/b13-7+
• InChIKey: PDGAKNGIOWOUSA-NTUHNPAUSA-N
• XLogP: 7.18
• TPSA: 125.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.17
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide?

The IUPAC name of (E)-2-cyano-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide (CID 126097210) is (E)-2-cyano-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide.

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

The canonical SMILES for (E)-2-cyano-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-hydroxyphenyl)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)Nc1ccc(O)cc1.

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

The InChIKey is PDGAKNGIOWOUSA-NTUHNPAUSA-N. The full InChI is InChI=1S/C23H12Br2F3N3O5/c24-17-8-12(7-13(11-29)22(33)30-15-2-4-16(32)5-3-15)9-18(25)21(17)36-20-6-1-14(23(26,27)28)10-19(20)31(34)35/h1-10,32H,(H,30,33)/b13-7+.

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

(E)-2-cyano-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide has a molecular weight of 627.17 g/mol, XLogP of 7.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 126097210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).