N-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide

C25H24BrN3O6 — CID 124558998

About N-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide

N-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide (PubChem CID 124558998) has the molecular formula C25H24BrN3O6 and a molecular weight of 542.39 g/mol. Its IUPAC name is N-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide
• PubChem CID: 124558998
• Molecular Formula: C25H24BrN3O6
• Molecular Weight: 542.39 g/mol
• Exact Mass: 541.08
• IUPAC Name: N-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide
• SMILES: CCOc1cc(/C=N\NC(=O)Cc2ccc(OC)cc2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C25H24BrN3O6/c1-3-34-23-13-19(15-27-28-24(30)14-17-6-10-21(33-2)11-7-17)12-22(26)25(23)35-16-18-4-8-20(9-5-18)29(31)32/h4-13,15H,3,14,16H2,1-2H3,(H,28,30)/b27-15-
• InChIKey: COKORMQCWAYRIC-DICXZTSXSA-N
• XLogP: 5.04
• 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	5.04
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-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide?

The IUPAC name of N-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide (CID 124558998) is N-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide.

What is the SMILES notation for N-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide?

The canonical SMILES for N-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide is CCOc1cc(/C=N\NC(=O)Cc2ccc(OC)cc2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide?

The InChIKey is COKORMQCWAYRIC-DICXZTSXSA-N. The full InChI is InChI=1S/C25H24BrN3O6/c1-3-34-23-13-19(15-27-28-24(30)14-17-6-10-21(33-2)11-7-17)12-22(26)25(23)35-16-18-4-8-20(9-5-18)29(31)32/h4-13,15H,3,14,16H2,1-2H3,(H,28,30)/b27-15-.

What are the key properties of N-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide?

N-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide has a molecular weight of 542.39 g/mol, XLogP of 5.04, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 124558998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).