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

C23H13Br2FI2N2O3 — CID 21375856

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

5,7-dibromo-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 21375856) has the molecular formula C23H13Br2FI2N2O3 and a molecular weight of 797.98 g/mol. Its IUPAC name is 5,7-dibromo-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5,7-dibromo-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1-benzofuran-2-carboxamide
• PubChem CID: 21375856
• Molecular Formula: C23H13Br2FI2N2O3
• Molecular Weight: 797.98 g/mol
• Exact Mass: 795.74
• IUPAC Name: 5,7-dibromo-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1-benzofuran-2-carboxamide
• SMILES: O=C(N/N=C\c1cc(I)c(OCc2ccccc2F)c(I)c1)c1cc2cc(Br)cc(Br)c2o1
• InChI: InChI=1S/C23H13Br2FI2N2O3/c24-15-7-14-8-20(33-21(14)16(25)9-15)23(31)30-29-10-12-5-18(27)22(19(28)6-12)32-11-13-3-1-2-4-17(13)26/h1-10H,11H2,(H,30,31)/b29-10-
• InChIKey: ZJDSIMAKYBGDNF-DANHRZQXSA-N
• XLogP: 7.65
• 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	797.98
LogP ≤ 5	7.65
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-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1-benzofuran-2-carboxamide?

The IUPAC name of 5,7-dibromo-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1-benzofuran-2-carboxamide (CID 21375856) is 5,7-dibromo-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1-benzofuran-2-carboxamide.

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

The canonical SMILES for 5,7-dibromo-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1-benzofuran-2-carboxamide is O=C(N/N=C\c1cc(I)c(OCc2ccccc2F)c(I)c1)c1cc2cc(Br)cc(Br)c2o1.

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

The InChIKey is ZJDSIMAKYBGDNF-DANHRZQXSA-N. The full InChI is InChI=1S/C23H13Br2FI2N2O3/c24-15-7-14-8-20(33-21(14)16(25)9-15)23(31)30-29-10-12-5-18(27)22(19(28)6-12)32-11-13-3-1-2-4-17(13)26/h1-10H,11H2,(H,30,31)/b29-10-.

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

5,7-dibromo-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 797.98 g/mol, XLogP of 7.65, 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-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 21375856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).