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

C25H19Br3N2O4 — CID 21375917

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

5,7-dibromo-N-[(Z)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 21375917) has the molecular formula C25H19Br3N2O4 and a molecular weight of 651.15 g/mol. Its IUPAC name is 5,7-dibromo-N-[(Z)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5,7-dibromo-N-[(Z)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
• PubChem CID: 21375917
• Molecular Formula: C25H19Br3N2O4
• Molecular Weight: 651.15 g/mol
• Exact Mass: 647.89
• IUPAC Name: 5,7-dibromo-N-[(Z)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
• SMILES: COc1cc(/C=N\NC(=O)c2cc3cc(Br)cc(Br)c3o2)cc(Br)c1OCc1cccc(C)c1
• InChI: InChI=1S/C25H19Br3N2O4/c1-14-4-3-5-15(6-14)13-33-24-19(27)7-16(8-21(24)32-2)12-29-30-25(31)22-10-17-9-18(26)11-20(28)23(17)34-22/h3-12H,13H2,1-2H3,(H,30,31)/b29-12-
• InChIKey: BRZYVJPVEMUTPE-ULPWCQAASA-N
• XLogP: 7.38
• TPSA: 73.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.15
LogP ≤ 5	7.38
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 5,7-dibromo-N-[(Z)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide?

The IUPAC name of 5,7-dibromo-N-[(Z)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide (CID 21375917) is 5,7-dibromo-N-[(Z)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide.

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

The canonical SMILES for 5,7-dibromo-N-[(Z)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide is COc1cc(/C=N\NC(=O)c2cc3cc(Br)cc(Br)c3o2)cc(Br)c1OCc1cccc(C)c1.

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

The InChIKey is BRZYVJPVEMUTPE-ULPWCQAASA-N. The full InChI is InChI=1S/C25H19Br3N2O4/c1-14-4-3-5-15(6-14)13-33-24-19(27)7-16(8-21(24)32-2)12-29-30-25(31)22-10-17-9-18(26)11-20(28)23(17)34-22/h3-12H,13H2,1-2H3,(H,30,31)/b29-12-.

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

5,7-dibromo-N-[(Z)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 651.15 g/mol, XLogP of 7.38, 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-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 21375917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).