5,7-dibromo-N-[(Z)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide

C24H16Br2I2N2O3 — CID 21375861

About 5,7-dibromo-N-[(Z)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide

5,7-dibromo-N-[(Z)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 21375861) has the molecular formula C24H16Br2I2N2O3 and a molecular weight of 794.02 g/mol. Its IUPAC name is 5,7-dibromo-N-[(Z)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5,7-dibromo-N-[(Z)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
• PubChem CID: 21375861
• Molecular Formula: C24H16Br2I2N2O3
• Molecular Weight: 794.02 g/mol
• Exact Mass: 791.76
• IUPAC Name: 5,7-dibromo-N-[(Z)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
• SMILES: Cc1cccc(COc2c(I)cc(/C=N\NC(=O)c3cc4cc(Br)cc(Br)c4o3)cc2I)c1
• InChI: InChI=1S/C24H16Br2I2N2O3/c1-13-3-2-4-14(5-13)12-32-23-19(27)6-15(7-20(23)28)11-29-30-24(31)21-9-16-8-17(25)10-18(26)22(16)33-21/h2-11H,12H2,1H3,(H,30,31)/b29-11-
• InChIKey: VIZFBLCAGJMJNS-KYMQWJLESA-N
• XLogP: 7.82
• TPSA: 63.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.02
LogP ≤ 5	7.82
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 5,7-dibromo-N-[(Z)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide?

The IUPAC name of 5,7-dibromo-N-[(Z)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide (CID 21375861) is 5,7-dibromo-N-[(Z)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide.

What is the SMILES notation for 5,7-dibromo-N-[(Z)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide?

The canonical SMILES for 5,7-dibromo-N-[(Z)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide is Cc1cccc(COc2c(I)cc(/C=N\NC(=O)c3cc4cc(Br)cc(Br)c4o3)cc2I)c1.

What is the InChIKey of 5,7-dibromo-N-[(Z)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide?

The InChIKey is VIZFBLCAGJMJNS-KYMQWJLESA-N. The full InChI is InChI=1S/C24H16Br2I2N2O3/c1-13-3-2-4-14(5-13)12-32-23-19(27)6-15(7-20(23)28)11-29-30-24(31)21-9-16-8-17(25)10-18(26)22(16)33-21/h2-11H,12H2,1H3,(H,30,31)/b29-11-.

What are the key properties of 5,7-dibromo-N-[(Z)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide?

5,7-dibromo-N-[(Z)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 794.02 g/mol, XLogP of 7.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dibromo-N-[(Z)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 21375861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).