(E)-3-[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-naphthalen-1-ylprop-2-enenitrile

C26H14BrF3N2O3 — CID 126326175

About (E)-3-[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-naphthalen-1-ylprop-2-enenitrile

(E)-3-[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-naphthalen-1-ylprop-2-enenitrile (PubChem CID 126326175) has the molecular formula C26H14BrF3N2O3 and a molecular weight of 539.31 g/mol. Its IUPAC name is (E)-3-[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-naphthalen-1-ylprop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-naphthalen-1-ylprop-2-enenitrile
• PubChem CID: 126326175
• Molecular Formula: C26H14BrF3N2O3
• Molecular Weight: 539.31 g/mol
• Exact Mass: 538.01
• IUPAC Name: (E)-3-[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-naphthalen-1-ylprop-2-enenitrile
• SMILES: N#C/C(=C/c1cc(Br)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cccc2ccccc12
• InChI: InChI=1S/C26H14BrF3N2O3/c27-20-9-11-24(35-25-10-8-19(26(28,29)30)14-23(25)32(33)34)17(13-20)12-18(15-31)22-7-3-5-16-4-1-2-6-21(16)22/h1-14H/b18-12-
• InChIKey: AZFOETIEZVTINI-PDGQHHTCSA-N
• XLogP: 8.39
• TPSA: 76.16 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.31
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-naphthalen-1-ylprop-2-enenitrile?

The IUPAC name of (E)-3-[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-naphthalen-1-ylprop-2-enenitrile (CID 126326175) is (E)-3-[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-naphthalen-1-ylprop-2-enenitrile.

What is the SMILES notation for (E)-3-[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-naphthalen-1-ylprop-2-enenitrile?

The canonical SMILES for (E)-3-[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-naphthalen-1-ylprop-2-enenitrile is N#C/C(=C/c1cc(Br)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cccc2ccccc12.

What is the InChIKey of (E)-3-[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-naphthalen-1-ylprop-2-enenitrile?

The InChIKey is AZFOETIEZVTINI-PDGQHHTCSA-N. The full InChI is InChI=1S/C26H14BrF3N2O3/c27-20-9-11-24(35-25-10-8-19(26(28,29)30)14-23(25)32(33)34)17(13-20)12-18(15-31)22-7-3-5-16-4-1-2-6-21(16)22/h1-14H/b18-12-.

What are the key properties of (E)-3-[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-naphthalen-1-ylprop-2-enenitrile?

(E)-3-[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-naphthalen-1-ylprop-2-enenitrile has a molecular weight of 539.31 g/mol, XLogP of 8.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-naphthalen-1-ylprop-2-enenitrile is sourced from PubChem (CID 126326175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).