5-bromo-N-[(E)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide

C20H10BrCl2IN2O3 — CID 126020919

About 5-bromo-N-[(E)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide

5-bromo-N-[(E)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide (PubChem CID 126020919) has the molecular formula C20H10BrCl2IN2O3 and a molecular weight of 604.03 g/mol. Its IUPAC name is 5-bromo-N-[(E)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[(E)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
• PubChem CID: 126020919
• Molecular Formula: C20H10BrCl2IN2O3
• Molecular Weight: 604.03 g/mol
• Exact Mass: 601.83
• IUPAC Name: 5-bromo-N-[(E)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
• SMILES: O=C(N/N=C/c1ccc(-c2cccc(Cl)c2Cl)o1)c1cc2cc(Br)cc(I)c2o1
• InChI: InChI=1S/C20H10BrCl2IN2O3/c21-11-6-10-7-17(29-19(10)15(24)8-11)20(27)26-25-9-12-4-5-16(28-12)13-2-1-3-14(22)18(13)23/h1-9H,(H,26,27)/b25-9+
• InChIKey: XHTIUPRAAGSHFO-YCPBAFNGSA-N
• XLogP: 7.13
• TPSA: 67.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.03
LogP ≤ 5	7.13
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-bromo-N-[(E)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?

The IUPAC name of 5-bromo-N-[(E)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide (CID 126020919) is 5-bromo-N-[(E)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide.

What is the SMILES notation for 5-bromo-N-[(E)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?

The canonical SMILES for 5-bromo-N-[(E)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide is O=C(N/N=C/c1ccc(-c2cccc(Cl)c2Cl)o1)c1cc2cc(Br)cc(I)c2o1.

What is the InChIKey of 5-bromo-N-[(E)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?

The InChIKey is XHTIUPRAAGSHFO-YCPBAFNGSA-N. The full InChI is InChI=1S/C20H10BrCl2IN2O3/c21-11-6-10-7-17(29-19(10)15(24)8-11)20(27)26-25-9-12-4-5-16(28-12)13-2-1-3-14(22)18(13)23/h1-9H,(H,26,27)/b25-9+.

What are the key properties of 5-bromo-N-[(E)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?

5-bromo-N-[(E)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide has a molecular weight of 604.03 g/mol, XLogP of 7.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[(E)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126020919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).