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

C23H19FIN3O5 — CID 126258117

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

2-(4-fluorophenyl)-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide (PubChem CID 126258117) has the molecular formula C23H19FIN3O5 and a molecular weight of 563.32 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
• PubChem CID: 126258117
• Molecular Formula: C23H19FIN3O5
• Molecular Weight: 563.32 g/mol
• Exact Mass: 563.04
• IUPAC Name: 2-(4-fluorophenyl)-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
• SMILES: COc1cc(/C=N/NC(=O)Cc2ccc(F)cc2)cc(I)c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C23H19FIN3O5/c1-32-21-11-17(13-26-27-22(29)12-15-2-6-18(24)7-3-15)10-20(25)23(21)33-14-16-4-8-19(9-5-16)28(30)31/h2-11,13H,12,14H2,1H3,(H,27,29)/b26-13+
• InChIKey: RGTUJSRREMYSBP-LGJNPRDNSA-N
• XLogP: 4.62
• TPSA: 103.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.32
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 2-(4-fluorophenyl)-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?

The IUPAC name of 2-(4-fluorophenyl)-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide (CID 126258117) is 2-(4-fluorophenyl)-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide.

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

The canonical SMILES for 2-(4-fluorophenyl)-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide is COc1cc(/C=N/NC(=O)Cc2ccc(F)cc2)cc(I)c1OCc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is RGTUJSRREMYSBP-LGJNPRDNSA-N. The full InChI is InChI=1S/C23H19FIN3O5/c1-32-21-11-17(13-26-27-22(29)12-15-2-6-18(24)7-3-15)10-20(25)23(21)33-14-16-4-8-19(9-5-16)28(30)31/h2-11,13H,12,14H2,1H3,(H,27,29)/b26-13+.

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

2-(4-fluorophenyl)-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide has a molecular weight of 563.32 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 126258117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).