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

C24H16Br2FIN2O4 — CID 21375930

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

5,7-dibromo-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 21375930) has the molecular formula C24H16Br2FIN2O4 and a molecular weight of 702.11 g/mol. Its IUPAC name is 5,7-dibromo-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5,7-dibromo-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
• PubChem CID: 21375930
• Molecular Formula: C24H16Br2FIN2O4
• Molecular Weight: 702.11 g/mol
• Exact Mass: 699.85
• IUPAC Name: 5,7-dibromo-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
• SMILES: COc1cc(/C=N\NC(=O)c2cc3cc(Br)cc(Br)c3o2)cc(I)c1OCc1ccccc1F
• InChI: InChI=1S/C24H16Br2FIN2O4/c1-32-20-7-13(6-19(28)23(20)33-12-14-4-2-3-5-18(14)27)11-29-30-24(31)21-9-15-8-16(25)10-17(26)22(15)34-21/h2-11H,12H2,1H3,(H,30,31)/b29-11-
• InChIKey: GCOWUGDWASUSEX-KYMQWJLESA-N
• XLogP: 7.05
• TPSA: 73.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.11
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-iodo-5-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide?

The IUPAC name of 5,7-dibromo-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide (CID 21375930) is 5,7-dibromo-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide.

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

The canonical SMILES for 5,7-dibromo-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide is COc1cc(/C=N\NC(=O)c2cc3cc(Br)cc(Br)c3o2)cc(I)c1OCc1ccccc1F.

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

The InChIKey is GCOWUGDWASUSEX-KYMQWJLESA-N. The full InChI is InChI=1S/C24H16Br2FIN2O4/c1-32-20-7-13(6-19(28)23(20)33-12-14-4-2-3-5-18(14)27)11-29-30-24(31)21-9-15-8-16(25)10-17(26)22(15)34-21/h2-11H,12H2,1H3,(H,30,31)/b29-11-.

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

5,7-dibromo-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 702.11 g/mol, XLogP of 7.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dibromo-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 21375930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).