N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide

C25H24BrN3O6 — CID 17246199

About N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide

N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide (PubChem CID 17246199) has the molecular formula C25H24BrN3O6 and a molecular weight of 542.39 g/mol. Its IUPAC name is N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide.

Molecular Properties

• Compound Name: N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
• PubChem CID: 17246199
• Molecular Formula: C25H24BrN3O6
• Molecular Weight: 542.39 g/mol
• Exact Mass: 541.08
• IUPAC Name: N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
• SMILES: CCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)c(OCC)c2)cc1
• InChI: InChI=1S/C25H24BrN3O6/c1-3-33-21-11-7-19(8-12-21)25(30)28-27-15-18-13-22(26)24(23(14-18)34-4-2)35-16-17-5-9-20(10-6-17)29(31)32/h5-15H,3-4,16H2,1-2H3,(H,28,30)/b27-15+
• InChIKey: WGSPGDGRFNGGDL-JFLMPSFJSA-N
• XLogP: 5.50
• TPSA: 112.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.39
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_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 N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide?

The IUPAC name of N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide (CID 17246199) is N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide.

What is the SMILES notation for N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide?

The canonical SMILES for N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide is CCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)c(OCC)c2)cc1.

What is the InChIKey of N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide?

The InChIKey is WGSPGDGRFNGGDL-JFLMPSFJSA-N. The full InChI is InChI=1S/C25H24BrN3O6/c1-3-33-21-11-7-19(8-12-21)25(30)28-27-15-18-13-22(26)24(23(14-18)34-4-2)35-16-17-5-9-20(10-6-17)29(31)32/h5-15H,3-4,16H2,1-2H3,(H,28,30)/b27-15+.

What are the key properties of N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide?

N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide has a molecular weight of 542.39 g/mol, XLogP of 5.50, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide is sourced from PubChem (CID 17246199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).