2-bromo-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide

C22H16BrCl2IN2O3 — CID 124602192

About 2-bromo-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide

2-bromo-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide (PubChem CID 124602192) has the molecular formula C22H16BrCl2IN2O3 and a molecular weight of 634.10 g/mol. Its IUPAC name is 2-bromo-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 2-bromo-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide
• PubChem CID: 124602192
• Molecular Formula: C22H16BrCl2IN2O3
• Molecular Weight: 634.10 g/mol
• Exact Mass: 631.88
• IUPAC Name: 2-bromo-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide
• SMILES: COc1cc(/C=N\NC(=O)c2ccccc2Br)cc(I)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C22H16BrCl2IN2O3/c1-30-20-9-13(11-27-28-22(29)16-4-2-3-5-17(16)23)8-19(26)21(20)31-12-14-6-7-15(24)10-18(14)25/h2-11H,12H2,1H3,(H,28,29)/b27-11-
• InChIKey: LEHGCXBPYOMSCU-BCHBDCPOSA-N
• XLogP: 6.71
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.10
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 2-bromo-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide?

The IUPAC name of 2-bromo-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide (CID 124602192) is 2-bromo-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide.

What is the SMILES notation for 2-bromo-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide?

The canonical SMILES for 2-bromo-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide is COc1cc(/C=N\NC(=O)c2ccccc2Br)cc(I)c1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of 2-bromo-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide?

The InChIKey is LEHGCXBPYOMSCU-BCHBDCPOSA-N. The full InChI is InChI=1S/C22H16BrCl2IN2O3/c1-30-20-9-13(11-27-28-22(29)16-4-2-3-5-17(16)23)8-19(26)21(20)31-12-14-6-7-15(24)10-18(14)25/h2-11H,12H2,1H3,(H,28,29)/b27-11-.

What are the key properties of 2-bromo-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide?

2-bromo-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide has a molecular weight of 634.10 g/mol, XLogP of 6.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide is sourced from PubChem (CID 124602192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).