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

C28H19Br2IN2O4 — CID 21375541

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

5,7-dibromo-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 21375541) has the molecular formula C28H19Br2IN2O4 and a molecular weight of 734.18 g/mol. Its IUPAC name is 5,7-dibromo-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5,7-dibromo-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide
• PubChem CID: 21375541
• Molecular Formula: C28H19Br2IN2O4
• Molecular Weight: 734.18 g/mol
• Exact Mass: 731.88
• IUPAC Name: 5,7-dibromo-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide
• SMILES: COc1cc(/C=N\NC(=O)c2cc3cc(Br)cc(Br)c3o2)cc(I)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C28H19Br2IN2O4/c1-35-24-10-16(14-32-33-28(34)25-12-19-11-20(29)13-22(30)26(19)37-25)9-23(31)27(24)36-15-18-7-4-6-17-5-2-3-8-21(17)18/h2-14H,15H2,1H3,(H,33,34)/b32-14-
• InChIKey: OVLSWVZRDBXBEX-LPEPFOFCSA-N
• XLogP: 8.07
• TPSA: 73.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.18
LogP ≤ 5	8.07
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)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide?

The IUPAC name of 5,7-dibromo-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide (CID 21375541) is 5,7-dibromo-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide.

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

The canonical SMILES for 5,7-dibromo-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide is COc1cc(/C=N\NC(=O)c2cc3cc(Br)cc(Br)c3o2)cc(I)c1OCc1cccc2ccccc12.

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

The InChIKey is OVLSWVZRDBXBEX-LPEPFOFCSA-N. The full InChI is InChI=1S/C28H19Br2IN2O4/c1-35-24-10-16(14-32-33-28(34)25-12-19-11-20(29)13-22(30)26(19)37-25)9-23(31)27(24)36-15-18-7-4-6-17-5-2-3-8-21(17)18/h2-14H,15H2,1H3,(H,33,34)/b32-14-.

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

5,7-dibromo-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 734.18 g/mol, XLogP of 8.07, 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)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 21375541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).