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

C23H19Cl3IN3O3 — CID 126367601

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

2-(4-chloroanilino)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]acetamide (PubChem CID 126367601) has the molecular formula C23H19Cl3IN3O3 and a molecular weight of 618.69 g/mol. Its IUPAC name is 2-(4-chloroanilino)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(4-chloroanilino)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]acetamide
• PubChem CID: 126367601
• Molecular Formula: C23H19Cl3IN3O3
• Molecular Weight: 618.69 g/mol
• Exact Mass: 616.95
• IUPAC Name: 2-(4-chloroanilino)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]acetamide
• SMILES: COc1cc(/C=N\NC(=O)CNc2ccc(Cl)cc2)cc(I)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C23H19Cl3IN3O3/c1-32-21-9-14(11-29-30-22(31)12-28-18-6-4-16(24)5-7-18)8-20(27)23(21)33-13-15-2-3-17(25)10-19(15)26/h2-11,28H,12-13H2,1H3,(H,30,31)/b29-11-
• InChIKey: JXRXZRZDZWXHFI-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 2-(4-chloroanilino)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]acetamide?

The IUPAC name of 2-(4-chloroanilino)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]acetamide (CID 126367601) is 2-(4-chloroanilino)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]acetamide.

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

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

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

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

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

2-(4-chloroanilino)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]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 2-(4-chloroanilino)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]acetamide is sourced from PubChem (CID 126367601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).