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

C29H21Br2IN2O4 — CID 126025290

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

5-bromo-N-[(Z)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide (PubChem CID 126025290) has the molecular formula C29H21Br2IN2O4 and a molecular weight of 748.21 g/mol. Its IUPAC name is 5-bromo-N-[(Z)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[(Z)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
• PubChem CID: 126025290
• Molecular Formula: C29H21Br2IN2O4
• Molecular Weight: 748.21 g/mol
• Exact Mass: 745.89
• IUPAC Name: 5-bromo-N-[(Z)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
• SMILES: CCOc1cc(/C=N\NC(=O)c2cc3cc(Br)cc(I)c3o2)cc(Br)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C29H21Br2IN2O4/c1-2-36-25-11-17(15-33-34-29(35)26-13-20-12-21(30)14-24(32)27(20)38-26)10-23(31)28(25)37-16-19-8-5-7-18-6-3-4-9-22(18)19/h3-15H,2,16H2,1H3,(H,34,35)/b33-15-
• InChIKey: XUHZCBPAOVEDPB-UHIZKJEFSA-N
• XLogP: 8.46
• TPSA: 73.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.21
LogP ≤ 5	8.46
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-bromo-N-[(Z)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?

The IUPAC name of 5-bromo-N-[(Z)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide (CID 126025290) is 5-bromo-N-[(Z)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide.

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

The canonical SMILES for 5-bromo-N-[(Z)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide is CCOc1cc(/C=N\NC(=O)c2cc3cc(Br)cc(I)c3o2)cc(Br)c1OCc1cccc2ccccc12.

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

The InChIKey is XUHZCBPAOVEDPB-UHIZKJEFSA-N. The full InChI is InChI=1S/C29H21Br2IN2O4/c1-2-36-25-11-17(15-33-34-29(35)26-13-20-12-21(30)14-24(32)27(20)38-26)10-23(31)28(25)37-16-19-8-5-7-18-6-3-4-9-22(18)19/h3-15H,2,16H2,1H3,(H,34,35)/b33-15-.

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

5-bromo-N-[(Z)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide has a molecular weight of 748.21 g/mol, XLogP of 8.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[(Z)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126025290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).