2-(2,4-dimethylphenyl)-N-[(Z)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide

C25H24IN3O5 — CID 133145358

About 2-(2,4-dimethylphenyl)-N-[(Z)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide

2-(2,4-dimethylphenyl)-N-[(Z)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide (PubChem CID 133145358) has the molecular formula C25H24IN3O5 and a molecular weight of 573.39 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)-N-[(Z)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(2,4-dimethylphenyl)-N-[(Z)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
• PubChem CID: 133145358
• Molecular Formula: C25H24IN3O5
• Molecular Weight: 573.39 g/mol
• Exact Mass: 573.08
• IUPAC Name: 2-(2,4-dimethylphenyl)-N-[(Z)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
• SMILES: COc1cc(/C=N\NC(=O)Cc2ccc(C)cc2C)cc(I)c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C25H24IN3O5/c1-16-4-7-20(17(2)10-16)13-24(30)28-27-14-19-11-22(26)25(23(12-19)33-3)34-15-18-5-8-21(9-6-18)29(31)32/h4-12,14H,13,15H2,1-3H3,(H,28,30)/b27-14-
• InChIKey: HOTLKZHMNHKWAC-VYYCAZPPSA-N
• XLogP: 5.10
• TPSA: 103.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.39
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)-N-[(Z)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?

The IUPAC name of 2-(2,4-dimethylphenyl)-N-[(Z)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide (CID 133145358) is 2-(2,4-dimethylphenyl)-N-[(Z)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide.

What is the SMILES notation for 2-(2,4-dimethylphenyl)-N-[(Z)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?

The canonical SMILES for 2-(2,4-dimethylphenyl)-N-[(Z)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide is COc1cc(/C=N\NC(=O)Cc2ccc(C)cc2C)cc(I)c1OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 2-(2,4-dimethylphenyl)-N-[(Z)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?

The InChIKey is HOTLKZHMNHKWAC-VYYCAZPPSA-N. The full InChI is InChI=1S/C25H24IN3O5/c1-16-4-7-20(17(2)10-16)13-24(30)28-27-14-19-11-22(26)25(23(12-19)33-3)34-15-18-5-8-21(9-6-18)29(31)32/h4-12,14H,13,15H2,1-3H3,(H,28,30)/b27-14-.

What are the key properties of 2-(2,4-dimethylphenyl)-N-[(Z)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?

2-(2,4-dimethylphenyl)-N-[(Z)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide has a molecular weight of 573.39 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dimethylphenyl)-N-[(Z)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 133145358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).