N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide

C₂₅H₁₉Br₂ClN₂O₄ — CID 126193925

About N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide

N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide (PubChem CID 126193925) has the molecular formula C₂₅H₁₉Br₂ClN₂O₄ and a molecular weight of 606.70 g/mol. Its IUPAC name is N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
• PubChem CID: 126193925
• Molecular Formula: C₂₅H₁₉Br₂ClN₂O₄
• Molecular Weight: 606.70 g/mol
• Exact Mass: 603.94
• IUPAC Name: N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
• SMILES: CCOc1ccc2oc(C(=O)N/N=C/c3cc(Br)c(OCc4ccccc4Cl)c(Br)c3)cc2c1
• InChI: InChI=1S/C25H19Br2ClN2O4/c1-2-32-18-7-8-22-17(11-18)12-23(34-22)25(31)30-29-13-15-9-19(26)24(20(27)10-15)33-14-16-5-3-4-6-21(16)28/h3-13H,2,14H2,1H3,(H,30,31)/b29-13+
• InChIKey: TTYFMFIZRDCLGD-VFLNYLIXSA-N
• XLogP: 7.35
• TPSA: 73.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.70
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide (CID 126193925) is N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide.

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

The canonical SMILES for N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide is CCOc1ccc2oc(C(=O)N/N=C/c3cc(Br)c(OCc4ccccc4Cl)c(Br)c3)cc2c1.

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

The InChIKey is TTYFMFIZRDCLGD-VFLNYLIXSA-N. The full InChI is InChI=1S/C25H19Br2ClN2O4/c1-2-32-18-7-8-22-17(11-18)12-23(34-22)25(31)30-29-13-15-9-19(26)24(20(27)10-15)33-14-16-5-3-4-6-21(16)28/h3-13H,2,14H2,1H3,(H,30,31)/b29-13+.

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

N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide has a molecular weight of 606.70 g/mol, XLogP of 7.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126193925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126193925 — identifiers, structure, computed properties (public domain)

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