2-bromo-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide

C22H17BrIN3O5 — CID 17245274

About 2-bromo-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide

2-bromo-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide (PubChem CID 17245274) has the molecular formula C22H17BrIN3O5 and a molecular weight of 610.20 g/mol. Its IUPAC name is 2-bromo-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 2-bromo-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
• PubChem CID: 17245274
• Molecular Formula: C22H17BrIN3O5
• Molecular Weight: 610.20 g/mol
• Exact Mass: 608.94
• IUPAC Name: 2-bromo-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
• SMILES: COc1cc(/C=N/NC(=O)c2ccccc2Br)cc(I)c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C22H17BrIN3O5/c1-31-20-11-15(12-25-26-22(28)17-4-2-3-5-18(17)23)10-19(24)21(20)32-13-14-6-8-16(9-7-14)27(29)30/h2-12H,13H2,1H3,(H,26,28)/b25-12+
• InChIKey: OQHIJELGDPRXOM-BRJLIKDPSA-N
• XLogP: 5.31
• TPSA: 103.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.20
LogP ≤ 5	5.31
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-bromo-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide?

The IUPAC name of 2-bromo-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide (CID 17245274) is 2-bromo-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide.

What is the SMILES notation for 2-bromo-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide?

The canonical SMILES for 2-bromo-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide is COc1cc(/C=N/NC(=O)c2ccccc2Br)cc(I)c1OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 2-bromo-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide?

The InChIKey is OQHIJELGDPRXOM-BRJLIKDPSA-N. The full InChI is InChI=1S/C22H17BrIN3O5/c1-31-20-11-15(12-25-26-22(28)17-4-2-3-5-18(17)23)10-19(24)21(20)32-13-14-6-8-16(9-7-14)27(29)30/h2-12H,13H2,1H3,(H,26,28)/b25-12+.

What are the key properties of 2-bromo-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide?

2-bromo-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide has a molecular weight of 610.20 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 17245274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).