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

C23H13Br2I2N3O5 — CID 21375863

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

5,7-dibromo-N-[(Z)-[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 21375863) has the molecular formula C23H13Br2I2N3O5 and a molecular weight of 824.99 g/mol. Its IUPAC name is 5,7-dibromo-N-[(Z)-[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5,7-dibromo-N-[(Z)-[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
• PubChem CID: 21375863
• Molecular Formula: C23H13Br2I2N3O5
• Molecular Weight: 824.99 g/mol
• Exact Mass: 822.73
• IUPAC Name: 5,7-dibromo-N-[(Z)-[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
• SMILES: O=C(N/N=C\c1cc(I)c(OCc2cccc([N+](=O)[O-])c2)c(I)c1)c1cc2cc(Br)cc(Br)c2o1
• InChI: InChI=1S/C23H13Br2I2N3O5/c24-15-7-14-8-20(35-21(14)17(25)9-15)23(31)29-28-10-13-5-18(26)22(19(27)6-13)34-11-12-2-1-3-16(4-12)30(32)33/h1-10H,11H2,(H,29,31)/b28-10-
• InChIKey: YKQWDPPMKZCYFD-LGUSAWBASA-N
• XLogP: 7.42
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.99
LogP ≤ 5	7.42
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 5,7-dibromo-N-[(Z)-[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide?

The IUPAC name of 5,7-dibromo-N-[(Z)-[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide (CID 21375863) is 5,7-dibromo-N-[(Z)-[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide.

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

The canonical SMILES for 5,7-dibromo-N-[(Z)-[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide is O=C(N/N=C\c1cc(I)c(OCc2cccc([N+](=O)[O-])c2)c(I)c1)c1cc2cc(Br)cc(Br)c2o1.

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

The InChIKey is YKQWDPPMKZCYFD-LGUSAWBASA-N. The full InChI is InChI=1S/C23H13Br2I2N3O5/c24-15-7-14-8-20(35-21(14)17(25)9-15)23(31)29-28-10-13-5-18(26)22(19(27)6-13)34-11-12-2-1-3-16(4-12)30(32)33/h1-10H,11H2,(H,29,31)/b28-10-.

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

5,7-dibromo-N-[(Z)-[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 824.99 g/mol, XLogP of 7.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dibromo-N-[(Z)-[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 21375863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).