N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide

C23H18Cl2FIN2O3 — CID 126251707

About N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide

N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide (PubChem CID 126251707) has the molecular formula C23H18Cl2FIN2O3 and a molecular weight of 587.22 g/mol. Its IUPAC name is N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
• PubChem CID: 126251707
• Molecular Formula: C23H18Cl2FIN2O3
• Molecular Weight: 587.22 g/mol
• Exact Mass: 585.97
• IUPAC Name: N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
• SMILES: COc1cc(/C=N/NC(=O)Cc2ccc(F)cc2)cc(I)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C23H18Cl2FIN2O3/c1-31-21-9-15(12-28-29-22(30)10-14-2-6-18(26)7-3-14)8-20(27)23(21)32-13-16-4-5-17(24)11-19(16)25/h2-9,11-12H,10,13H2,1H3,(H,29,30)/b28-12+
• InChIKey: VGHNROAITDGMGS-KVSWJAHQSA-N
• XLogP: 6.02
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.22
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?

The IUPAC name of N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide (CID 126251707) is N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide.

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

The canonical SMILES for N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide is COc1cc(/C=N/NC(=O)Cc2ccc(F)cc2)cc(I)c1OCc1ccc(Cl)cc1Cl.

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

The InChIKey is VGHNROAITDGMGS-KVSWJAHQSA-N. The full InChI is InChI=1S/C23H18Cl2FIN2O3/c1-31-21-9-15(12-28-29-22(30)10-14-2-6-18(26)7-3-14)8-20(27)23(21)32-13-16-4-5-17(24)11-19(16)25/h2-9,11-12H,10,13H2,1H3,(H,29,30)/b28-12+.

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

N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide has a molecular weight of 587.22 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126251707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).