5,7-dibromo-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1-benzofuran-2-carboxamide

C23H13Br3I2N2O3 — CID 21375855

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

5,7-dibromo-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 21375855) has the molecular formula C23H13Br3I2N2O3 and a molecular weight of 858.89 g/mol. Its IUPAC name is 5,7-dibromo-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5,7-dibromo-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1-benzofuran-2-carboxamide
• PubChem CID: 21375855
• Molecular Formula: C23H13Br3I2N2O3
• Molecular Weight: 858.89 g/mol
• Exact Mass: 855.66
• IUPAC Name: 5,7-dibromo-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1-benzofuran-2-carboxamide
• SMILES: O=C(N/N=C\c1cc(I)c(OCc2ccc(Br)cc2)c(I)c1)c1cc2cc(Br)cc(Br)c2o1
• InChI: InChI=1S/C23H13Br3I2N2O3/c24-15-3-1-12(2-4-15)11-32-22-18(27)5-13(6-19(22)28)10-29-30-23(31)20-8-14-7-16(25)9-17(26)21(14)33-20/h1-10H,11H2,(H,30,31)/b29-10-
• InChIKey: FWEUZGQJYJFGRV-DANHRZQXSA-N
• XLogP: 8.27
• 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	858.89
LogP ≤ 5	8.27
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)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1-benzofuran-2-carboxamide?

The IUPAC name of 5,7-dibromo-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1-benzofuran-2-carboxamide (CID 21375855) is 5,7-dibromo-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1-benzofuran-2-carboxamide.

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

The canonical SMILES for 5,7-dibromo-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1-benzofuran-2-carboxamide is O=C(N/N=C\c1cc(I)c(OCc2ccc(Br)cc2)c(I)c1)c1cc2cc(Br)cc(Br)c2o1.

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

The InChIKey is FWEUZGQJYJFGRV-DANHRZQXSA-N. The full InChI is InChI=1S/C23H13Br3I2N2O3/c24-15-3-1-12(2-4-15)11-32-22-18(27)5-13(6-19(22)28)10-29-30-23(31)20-8-14-7-16(25)9-17(26)21(14)33-20/h1-10H,11H2,(H,30,31)/b29-10-.

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

5,7-dibromo-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 858.89 g/mol, XLogP of 8.27, 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)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 21375855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).