1-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-phenylmethanimine

C₂₃H₂₂BrNO₂ — CID 126214929

About 1-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-phenylmethanimine

1-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-phenylmethanimine (PubChem CID 126214929) has the molecular formula C₂₃H₂₂BrNO₂ and a molecular weight of 424.34 g/mol. Its IUPAC name is 1-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-phenylmethanimine.

Molecular Properties

• Compound Name: 1-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-phenylmethanimine
• PubChem CID: 126214929
• Molecular Formula: C₂₃H₂₂BrNO₂
• Molecular Weight: 424.34 g/mol
• Exact Mass: 423.08
• IUPAC Name: 1-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-phenylmethanimine
• SMILES: CCOc1cc(/C=N/c2ccccc2)cc(Br)c1OCc1ccc(C)cc1
• InChI: InChI=1S/C23H22BrNO2/c1-3-26-22-14-19(15-25-20-7-5-4-6-8-20)13-21(24)23(22)27-16-18-11-9-17(2)10-12-18/h4-15H,3,16H2,1-2H3/b25-15+
• InChIKey: CSXJHWHDEYBNHC-MFKUBSTISA-N
• XLogP: 6.49
• TPSA: 30.82 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.34
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-phenylmethanimine?

The IUPAC name of 1-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-phenylmethanimine (CID 126214929) is 1-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-phenylmethanimine.

What is the SMILES notation for 1-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-phenylmethanimine?

The canonical SMILES for 1-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-phenylmethanimine is CCOc1cc(/C=N/c2ccccc2)cc(Br)c1OCc1ccc(C)cc1.

What is the InChIKey of 1-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-phenylmethanimine?

The InChIKey is CSXJHWHDEYBNHC-MFKUBSTISA-N. The full InChI is InChI=1S/C23H22BrNO2/c1-3-26-22-14-19(15-25-20-7-5-4-6-8-20)13-21(24)23(22)27-16-18-11-9-17(2)10-12-18/h4-15H,3,16H2,1-2H3/b25-15+.

What are the key properties of 1-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-phenylmethanimine?

1-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-phenylmethanimine has a molecular weight of 424.34 g/mol, XLogP of 6.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-phenylmethanimine is sourced from PubChem (CID 126214929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126214929 — identifiers, structure, computed properties (public domain)

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