N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-iodoanilino)acetamide

C23H19Cl3IN3O3 — CID 126085616

About N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-iodoanilino)acetamide

N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-iodoanilino)acetamide (PubChem CID 126085616) has the molecular formula C23H19Cl3IN3O3 and a molecular weight of 618.69 g/mol. Its IUPAC name is N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-iodoanilino)acetamide.

Molecular Properties

• Compound Name: N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-iodoanilino)acetamide
• PubChem CID: 126085616
• Molecular Formula: C23H19Cl3IN3O3
• Molecular Weight: 618.69 g/mol
• Exact Mass: 616.95
• IUPAC Name: N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-iodoanilino)acetamide
• SMILES: COc1cc(/C=N\NC(=O)CNc2ccc(I)cc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C23H19Cl3IN3O3/c1-32-21-9-14(11-29-30-22(31)12-28-18-6-4-17(27)5-7-18)8-20(26)23(21)33-13-15-2-3-16(24)10-19(15)25/h2-11,28H,12-13H2,1H3,(H,30,31)/b29-11-
• InChIKey: AKEUZPFHYYREAF-KYMQWJLESA-N
• XLogP: 6.40
• TPSA: 71.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.69
LogP ≤ 5	6.40
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-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-iodoanilino)acetamide?

The IUPAC name of N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-iodoanilino)acetamide (CID 126085616) is N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-iodoanilino)acetamide.

What is the SMILES notation for N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-iodoanilino)acetamide?

The canonical SMILES for N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-iodoanilino)acetamide is COc1cc(/C=N\NC(=O)CNc2ccc(I)cc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-iodoanilino)acetamide?

The InChIKey is AKEUZPFHYYREAF-KYMQWJLESA-N. The full InChI is InChI=1S/C23H19Cl3IN3O3/c1-32-21-9-14(11-29-30-22(31)12-28-18-6-4-17(27)5-7-18)8-20(26)23(21)33-13-15-2-3-16(24)10-19(15)25/h2-11,28H,12-13H2,1H3,(H,30,31)/b29-11-.

What are the key properties of N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-iodoanilino)acetamide?

N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-iodoanilino)acetamide has a molecular weight of 618.69 g/mol, XLogP of 6.40, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-iodoanilino)acetamide is sourced from PubChem (CID 126085616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).