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

C22H16BrI2N3O4 — CID 19061266

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

2-(4-bromophenyl)-N-[(Z)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide (PubChem CID 19061266) has the molecular formula C22H16BrI2N3O4 and a molecular weight of 720.10 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-[(Z)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)-N-[(Z)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
• PubChem CID: 19061266
• Molecular Formula: C22H16BrI2N3O4
• Molecular Weight: 720.10 g/mol
• Exact Mass: 718.84
• IUPAC Name: 2-(4-bromophenyl)-N-[(Z)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
• SMILES: O=C(Cc1ccc(Br)cc1)N/N=C\c1cc(I)c(OCc2ccc([N+](=O)[O-])cc2)c(I)c1
• InChI: InChI=1S/C22H16BrI2N3O4/c23-17-5-1-14(2-6-17)11-21(29)27-26-12-16-9-19(24)22(20(25)10-16)32-13-15-3-7-18(8-4-15)28(30)31/h1-10,12H,11,13H2,(H,27,29)/b26-12-
• InChIKey: WWQUKVRKPRIJJB-ZRGSRPPYSA-N
• XLogP: 5.84
• TPSA: 93.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.10
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(4-bromophenyl)-N-[(Z)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide (CID 19061266) is 2-(4-bromophenyl)-N-[(Z)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide.

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

The canonical SMILES for 2-(4-bromophenyl)-N-[(Z)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide is O=C(Cc1ccc(Br)cc1)N/N=C\c1cc(I)c(OCc2ccc([N+](=O)[O-])cc2)c(I)c1.

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

The InChIKey is WWQUKVRKPRIJJB-ZRGSRPPYSA-N. The full InChI is InChI=1S/C22H16BrI2N3O4/c23-17-5-1-14(2-6-17)11-21(29)27-26-12-16-9-19(24)22(20(25)10-16)32-13-15-3-7-18(8-4-15)28(30)31/h1-10,12H,11,13H2,(H,27,29)/b26-12-.

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

2-(4-bromophenyl)-N-[(Z)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide has a molecular weight of 720.10 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)-N-[(Z)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 19061266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).