N-[(E)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide

C22H16Br2FN3O4 — CID 126242167

About N-[(E)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide

N-[(E)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide (PubChem CID 126242167) has the molecular formula C22H16Br2FN3O4 and a molecular weight of 565.19 g/mol. Its IUPAC name is N-[(E)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[(E)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
• PubChem CID: 126242167
• Molecular Formula: C22H16Br2FN3O4
• Molecular Weight: 565.19 g/mol
• Exact Mass: 562.95
• IUPAC Name: N-[(E)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
• SMILES: O=C(Cc1ccc(F)cc1)N/N=C/c1cc(Br)c(OCc2cccc([N+](=O)[O-])c2)c(Br)c1
• InChI: InChI=1S/C22H16Br2FN3O4/c23-19-9-16(12-26-27-21(29)11-14-4-6-17(25)7-5-14)10-20(24)22(19)32-13-15-2-1-3-18(8-15)28(30)31/h1-10,12H,11,13H2,(H,27,29)/b26-12+
• InChIKey: DQIIFXDLRNRXPS-RPPGKUMJSA-N
• XLogP: 5.53
• TPSA: 93.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.19
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?

The IUPAC name of N-[(E)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide (CID 126242167) is N-[(E)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide.

What is the SMILES notation for N-[(E)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?

The canonical SMILES for N-[(E)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide is O=C(Cc1ccc(F)cc1)N/N=C/c1cc(Br)c(OCc2cccc([N+](=O)[O-])c2)c(Br)c1.

What is the InChIKey of N-[(E)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?

The InChIKey is DQIIFXDLRNRXPS-RPPGKUMJSA-N. The full InChI is InChI=1S/C22H16Br2FN3O4/c23-19-9-16(12-26-27-21(29)11-14-4-6-17(25)7-5-14)10-20(24)22(19)32-13-15-2-1-3-18(8-15)28(30)31/h1-10,12H,11,13H2,(H,27,29)/b26-12+.

What are the key properties of N-[(E)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?

N-[(E)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide has a molecular weight of 565.19 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126242167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).