2-chloro-N-[(Z)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-methylbenzamide

C23H19ClIN3O5 — CID 126060470

About 2-chloro-N-[(Z)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-methylbenzamide

2-chloro-N-[(Z)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-methylbenzamide (PubChem CID 126060470) has the molecular formula C23H19ClIN3O5 and a molecular weight of 579.78 g/mol. Its IUPAC name is 2-chloro-N-[(Z)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-methylbenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(Z)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-methylbenzamide
• PubChem CID: 126060470
• Molecular Formula: C23H19ClIN3O5
• Molecular Weight: 579.78 g/mol
• Exact Mass: 579.01
• IUPAC Name: 2-chloro-N-[(Z)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-methylbenzamide
• SMILES: COc1cc(/C=N\NC(=O)c2ccc(C)cc2Cl)cc(I)c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C23H19ClIN3O5/c1-14-3-8-18(19(24)9-14)23(29)27-26-12-16-10-20(25)22(21(11-16)32-2)33-13-15-4-6-17(7-5-15)28(30)31/h3-12H,13H2,1-2H3,(H,27,29)/b26-12-
• InChIKey: MCDORSIJBFSWJJ-ZRGSRPPYSA-N
• XLogP: 5.51
• TPSA: 103.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.78
LogP ≤ 5	5.51
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-chloro-N-[(Z)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-methylbenzamide?

The IUPAC name of 2-chloro-N-[(Z)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-methylbenzamide (CID 126060470) is 2-chloro-N-[(Z)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-methylbenzamide.

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

The canonical SMILES for 2-chloro-N-[(Z)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-methylbenzamide is COc1cc(/C=N\NC(=O)c2ccc(C)cc2Cl)cc(I)c1OCc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is MCDORSIJBFSWJJ-ZRGSRPPYSA-N. The full InChI is InChI=1S/C23H19ClIN3O5/c1-14-3-8-18(19(24)9-14)23(29)27-26-12-16-10-20(25)22(21(11-16)32-2)33-13-15-4-6-17(7-5-15)28(30)31/h3-12H,13H2,1-2H3,(H,27,29)/b26-12-.

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

2-chloro-N-[(Z)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-methylbenzamide has a molecular weight of 579.78 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(Z)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-methylbenzamide is sourced from PubChem (CID 126060470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).