4-chloro-N-[(Z)-[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

C24H21ClIN3O4 — CID 126200271

About 4-chloro-N-[(Z)-[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

4-chloro-N-[(Z)-[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (PubChem CID 126200271) has the molecular formula C24H21ClIN3O4 and a molecular weight of 577.81 g/mol. Its IUPAC name is 4-chloro-N-[(Z)-[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(Z)-[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
• PubChem CID: 126200271
• Molecular Formula: C24H21ClIN3O4
• Molecular Weight: 577.81 g/mol
• Exact Mass: 577.03
• IUPAC Name: 4-chloro-N-[(Z)-[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
• SMILES: COc1cc(/C=N\NC(=O)c2ccc(Cl)cc2)cc(I)c1OCC(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C24H21ClIN3O4/c1-15-3-9-19(10-4-15)28-22(30)14-33-23-20(26)11-16(12-21(23)32-2)13-27-29-24(31)17-5-7-18(25)8-6-17/h3-13H,14H2,1-2H3,(H,28,30)(H,29,31)/b27-13-
• InChIKey: MTADFZMZGHJZRY-WKIKZPBSSA-N
• XLogP: 5.04
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.81
LogP ≤ 5	5.04
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 4-chloro-N-[(Z)-[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

The IUPAC name of 4-chloro-N-[(Z)-[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (CID 126200271) is 4-chloro-N-[(Z)-[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

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

The canonical SMILES for 4-chloro-N-[(Z)-[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is COc1cc(/C=N\NC(=O)c2ccc(Cl)cc2)cc(I)c1OCC(=O)Nc1ccc(C)cc1.

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

The InChIKey is MTADFZMZGHJZRY-WKIKZPBSSA-N. The full InChI is InChI=1S/C24H21ClIN3O4/c1-15-3-9-19(10-4-15)28-22(30)14-33-23-20(26)11-16(12-21(23)32-2)13-27-29-24(31)17-5-7-18(25)8-6-17/h3-13H,14H2,1-2H3,(H,28,30)(H,29,31)/b27-13-.

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

4-chloro-N-[(Z)-[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide has a molecular weight of 577.81 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(Z)-[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 126200271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).