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

C29H22BrIN2O4 — CID 126015678

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

5-bromo-N-[(Z)-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide (PubChem CID 126015678) has the molecular formula C29H22BrIN2O4 and a molecular weight of 669.31 g/mol. Its IUPAC name is 5-bromo-N-[(Z)-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[(Z)-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
• PubChem CID: 126015678
• Molecular Formula: C29H22BrIN2O4
• Molecular Weight: 669.31 g/mol
• Exact Mass: 667.98
• IUPAC Name: 5-bromo-N-[(Z)-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
• SMILES: CCOc1cc(/C=N\NC(=O)c2cc3cc(Br)cc(I)c3o2)ccc1OCc1ccc2ccccc2c1
• InChI: InChI=1S/C29H22BrIN2O4/c1-2-35-26-12-18(8-10-25(26)36-17-19-7-9-20-5-3-4-6-21(20)11-19)16-32-33-29(34)27-14-22-13-23(30)15-24(31)28(22)37-27/h3-16H,2,17H2,1H3,(H,33,34)/b32-16-
• InChIKey: VLRIAAFRCKVODC-ZMGVVAQMSA-N
• XLogP: 7.69
• TPSA: 73.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.31
LogP ≤ 5	7.69
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-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?

The IUPAC name of 5-bromo-N-[(Z)-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide (CID 126015678) is 5-bromo-N-[(Z)-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide.

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

The canonical SMILES for 5-bromo-N-[(Z)-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide is CCOc1cc(/C=N\NC(=O)c2cc3cc(Br)cc(I)c3o2)ccc1OCc1ccc2ccccc2c1.

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

The InChIKey is VLRIAAFRCKVODC-ZMGVVAQMSA-N. The full InChI is InChI=1S/C29H22BrIN2O4/c1-2-35-26-12-18(8-10-25(26)36-17-19-7-9-20-5-3-4-6-21(20)11-19)16-32-33-29(34)27-14-22-13-23(30)15-24(31)28(22)37-27/h3-16H,2,17H2,1H3,(H,33,34)/b32-16-.

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

5-bromo-N-[(Z)-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide has a molecular weight of 669.31 g/mol, XLogP of 7.69, 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-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126015678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).