2-(2-bromo-4-phenylphenoxy)-N-[(E)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide

C₂₈H₂₂BrClN₂O₃ — CID 19189850

About 2-(2-bromo-4-phenylphenoxy)-N-[(E)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide

2-(2-bromo-4-phenylphenoxy)-N-[(E)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide (PubChem CID 19189850) has the molecular formula C₂₈H₂₂BrClN₂O₃ and a molecular weight of 549.85 g/mol. Its IUPAC name is 2-(2-bromo-4-phenylphenoxy)-N-[(E)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(2-bromo-4-phenylphenoxy)-N-[(E)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide
• PubChem CID: 19189850
• Molecular Formula: C₂₈H₂₂BrClN₂O₃
• Molecular Weight: 549.85 g/mol
• Exact Mass: 548.05
• IUPAC Name: 2-(2-bromo-4-phenylphenoxy)-N-[(E)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide
• SMILES: O=C(COc1ccc(-c2ccccc2)cc1Br)N/N=C/c1ccc(OCc2ccccc2Cl)cc1
• InChI: InChI=1S/C28H22BrClN2O3/c29-25-16-22(21-6-2-1-3-7-21)12-15-27(25)35-19-28(33)32-31-17-20-10-13-24(14-11-20)34-18-23-8-4-5-9-26(23)30/h1-17H,18-19H2,(H,32,33)/b31-17+
• InChIKey: WACKSFQUAMJIOJ-KBVAKVRCSA-N
• XLogP: 6.88
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.85
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-phenylphenoxy)-N-[(E)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide?

The IUPAC name of 2-(2-bromo-4-phenylphenoxy)-N-[(E)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide (CID 19189850) is 2-(2-bromo-4-phenylphenoxy)-N-[(E)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide.

What is the SMILES notation for 2-(2-bromo-4-phenylphenoxy)-N-[(E)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide?

The canonical SMILES for 2-(2-bromo-4-phenylphenoxy)-N-[(E)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide is O=C(COc1ccc(-c2ccccc2)cc1Br)N/N=C/c1ccc(OCc2ccccc2Cl)cc1.

What is the InChIKey of 2-(2-bromo-4-phenylphenoxy)-N-[(E)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide?

The InChIKey is WACKSFQUAMJIOJ-KBVAKVRCSA-N. The full InChI is InChI=1S/C28H22BrClN2O3/c29-25-16-22(21-6-2-1-3-7-21)12-15-27(25)35-19-28(33)32-31-17-20-10-13-24(14-11-20)34-18-23-8-4-5-9-26(23)30/h1-17H,18-19H2,(H,32,33)/b31-17+.

What are the key properties of 2-(2-bromo-4-phenylphenoxy)-N-[(E)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide?

2-(2-bromo-4-phenylphenoxy)-N-[(E)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide has a molecular weight of 549.85 g/mol, XLogP of 6.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-bromo-4-phenylphenoxy)-N-[(E)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 19189850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 19189850 — identifiers, structure, computed properties (public domain)

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