5-ethoxy-N-[(E)-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide

C25H20IN3O6 — CID 126193252

About 5-ethoxy-N-[(E)-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide

5-ethoxy-N-[(E)-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 126193252) has the molecular formula C25H20IN3O6 and a molecular weight of 585.35 g/mol. Its IUPAC name is 5-ethoxy-N-[(E)-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5-ethoxy-N-[(E)-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
• PubChem CID: 126193252
• Molecular Formula: C25H20IN3O6
• Molecular Weight: 585.35 g/mol
• Exact Mass: 585.04
• IUPAC Name: 5-ethoxy-N-[(E)-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
• SMILES: CCOc1ccc2oc(C(=O)N/N=C/c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(I)c3)cc2c1
• InChI: InChI=1S/C25H20IN3O6/c1-2-33-20-8-10-22-18(12-20)13-24(35-22)25(30)28-27-14-17-5-9-23(21(26)11-17)34-15-16-3-6-19(7-4-16)29(31)32/h3-14H,2,15H2,1H3,(H,28,30)/b27-14+
• InChIKey: KSLYJXAXWFNUKS-MZJWZYIUSA-N
• XLogP: 5.69
• TPSA: 116.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.35
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-N-[(E)-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide?

The IUPAC name of 5-ethoxy-N-[(E)-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide (CID 126193252) is 5-ethoxy-N-[(E)-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide.

What is the SMILES notation for 5-ethoxy-N-[(E)-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide?

The canonical SMILES for 5-ethoxy-N-[(E)-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide is CCOc1ccc2oc(C(=O)N/N=C/c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(I)c3)cc2c1.

What is the InChIKey of 5-ethoxy-N-[(E)-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide?

The InChIKey is KSLYJXAXWFNUKS-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H20IN3O6/c1-2-33-20-8-10-22-18(12-20)13-24(35-22)25(30)28-27-14-17-5-9-23(21(26)11-17)34-15-16-3-6-19(7-4-16)29(31)32/h3-14H,2,15H2,1H3,(H,28,30)/b27-14+.

What are the key properties of 5-ethoxy-N-[(E)-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide?

5-ethoxy-N-[(E)-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 585.35 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethoxy-N-[(E)-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126193252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).