N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide

C26H19FI2N2O2 — CID 126226811

About N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide

N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide (PubChem CID 126226811) has the molecular formula C26H19FI2N2O2 and a molecular weight of 664.26 g/mol. Its IUPAC name is N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
• PubChem CID: 126226811
• Molecular Formula: C26H19FI2N2O2
• Molecular Weight: 664.26 g/mol
• Exact Mass: 663.95
• IUPAC Name: N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
• SMILES: O=C(Cc1ccc(F)cc1)N/N=C/c1cc(I)c(OCc2cccc3ccccc23)c(I)c1
• InChI: InChI=1S/C26H19FI2N2O2/c27-21-10-8-17(9-11-21)14-25(32)31-30-15-18-12-23(28)26(24(29)13-18)33-16-20-6-3-5-19-4-1-2-7-22(19)20/h1-13,15H,14,16H2,(H,31,32)/b30-15+
• InChIKey: CFHLXGRDTJZYAU-FJEPWZHXSA-N
• XLogP: 6.46
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.26
LogP ≤ 5	6.46
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-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?

The IUPAC name of N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide (CID 126226811) is N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide.

What is the SMILES notation for N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?

The canonical SMILES for N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide is O=C(Cc1ccc(F)cc1)N/N=C/c1cc(I)c(OCc2cccc3ccccc23)c(I)c1.

What is the InChIKey of N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?

The InChIKey is CFHLXGRDTJZYAU-FJEPWZHXSA-N. The full InChI is InChI=1S/C26H19FI2N2O2/c27-21-10-8-17(9-11-21)14-25(32)31-30-15-18-12-23(28)26(24(29)13-18)33-16-20-6-3-5-19-4-1-2-7-22(19)20/h1-13,15H,14,16H2,(H,31,32)/b30-15+.

What are the key properties of N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?

N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide has a molecular weight of 664.26 g/mol, XLogP of 6.46, 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-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126226811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).