N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-fluoroanilino)acetamide

C28H25FIN3O3 — CID 126363332

About N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-fluoroanilino)acetamide

N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-fluoroanilino)acetamide (PubChem CID 126363332) has the molecular formula C28H25FIN3O3 and a molecular weight of 597.43 g/mol. Its IUPAC name is N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-fluoroanilino)acetamide.

Molecular Properties

• Compound Name: N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-fluoroanilino)acetamide
• PubChem CID: 126363332
• Molecular Formula: C28H25FIN3O3
• Molecular Weight: 597.43 g/mol
• Exact Mass: 597.09
• IUPAC Name: N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-fluoroanilino)acetamide
• SMILES: CCOc1cc(/C=N\NC(=O)CNc2ccc(F)cc2)cc(I)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C28H25FIN3O3/c1-2-35-26-15-19(16-32-33-27(34)17-31-23-12-10-22(29)11-13-23)14-25(30)28(26)36-18-21-8-5-7-20-6-3-4-9-24(20)21/h3-16,31H,2,17-18H2,1H3,(H,33,34)/b32-16-
• InChIKey: KLCWCWZPZPSFNA-ZMGVVAQMSA-N
• XLogP: 6.12
• TPSA: 71.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.43
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-fluoroanilino)acetamide?

The IUPAC name of N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-fluoroanilino)acetamide (CID 126363332) is N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-fluoroanilino)acetamide.

What is the SMILES notation for N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-fluoroanilino)acetamide?

The canonical SMILES for N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-fluoroanilino)acetamide is CCOc1cc(/C=N\NC(=O)CNc2ccc(F)cc2)cc(I)c1OCc1cccc2ccccc12.

What is the InChIKey of N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-fluoroanilino)acetamide?

The InChIKey is KLCWCWZPZPSFNA-ZMGVVAQMSA-N. The full InChI is InChI=1S/C28H25FIN3O3/c1-2-35-26-15-19(16-32-33-27(34)17-31-23-12-10-22(29)11-13-23)14-25(30)28(26)36-18-21-8-5-7-20-6-3-4-9-24(20)21/h3-16,31H,2,17-18H2,1H3,(H,33,34)/b32-16-.

What are the key properties of N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-fluoroanilino)acetamide?

N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-fluoroanilino)acetamide has a molecular weight of 597.43 g/mol, XLogP of 6.12, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-fluoroanilino)acetamide is sourced from PubChem (CID 126363332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).