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

C23H19FI2N2O2 — CID 126250456

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

N-[(E)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide (PubChem CID 126250456) has the molecular formula C23H19FI2N2O2 and a molecular weight of 628.22 g/mol. Its IUPAC name is N-[(E)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[(E)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
• PubChem CID: 126250456
• Molecular Formula: C23H19FI2N2O2
• Molecular Weight: 628.22 g/mol
• Exact Mass: 627.95
• IUPAC Name: N-[(E)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
• SMILES: Cc1cccc(COc2c(I)cc(/C=N/NC(=O)Cc3ccc(F)cc3)cc2I)c1
• InChI: InChI=1S/C23H19FI2N2O2/c1-15-3-2-4-17(9-15)14-30-23-20(25)10-18(11-21(23)26)13-27-28-22(29)12-16-5-7-19(24)8-6-16/h2-11,13H,12,14H2,1H3,(H,28,29)/b27-13+
• InChIKey: ANMSRLIBWHMRPJ-UVHMKAGCSA-N
• XLogP: 5.62
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.22
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

The IUPAC name of N-[(E)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide (CID 126250456) is N-[(E)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide.

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

The canonical SMILES for N-[(E)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide is Cc1cccc(COc2c(I)cc(/C=N/NC(=O)Cc3ccc(F)cc3)cc2I)c1.

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

The InChIKey is ANMSRLIBWHMRPJ-UVHMKAGCSA-N. The full InChI is InChI=1S/C23H19FI2N2O2/c1-15-3-2-4-17(9-15)14-30-23-20(25)10-18(11-21(23)26)13-27-28-22(29)12-16-5-7-19(24)8-6-16/h2-11,13H,12,14H2,1H3,(H,28,29)/b27-13+.

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

N-[(E)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide has a molecular weight of 628.22 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126250456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).