[(2Z)-4-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate

C25H14BrNO7 — CID 95398408

About [(2Z)-4-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate

[(2Z)-4-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate (PubChem CID 95398408) has the molecular formula C25H14BrNO7 and a molecular weight of 520.29 g/mol. Its IUPAC name is [(2Z)-4-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: [(2Z)-4-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate
• PubChem CID: 95398408
• Molecular Formula: C25H14BrNO7
• Molecular Weight: 520.29 g/mol
• Exact Mass: 519.00
• IUPAC Name: [(2Z)-4-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate
• SMILES: Cc1cc(OC(=O)c2cc3cc(Br)ccc3o2)cc2c1C(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)O2
• InChI: InChI=1S/C25H14BrNO7/c1-13-8-18(32-25(29)22-11-15-10-16(26)4-7-19(15)33-22)12-20-23(13)24(28)21(34-20)9-14-2-5-17(6-3-14)27(30)31/h2-12H,1H3/b21-9-
• InChIKey: HLDACJWWMCCXJV-NKVSQWTQSA-N
• XLogP: 6.25
• TPSA: 108.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.29
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2Z)-4-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate?

The IUPAC name of [(2Z)-4-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate (CID 95398408) is [(2Z)-4-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate.

What is the SMILES notation for [(2Z)-4-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate?

The canonical SMILES for [(2Z)-4-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate is Cc1cc(OC(=O)c2cc3cc(Br)ccc3o2)cc2c1C(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)O2.

What is the InChIKey of [(2Z)-4-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate?

The InChIKey is HLDACJWWMCCXJV-NKVSQWTQSA-N. The full InChI is InChI=1S/C25H14BrNO7/c1-13-8-18(32-25(29)22-11-15-10-16(26)4-7-19(15)33-22)12-20-23(13)24(28)21(34-20)9-14-2-5-17(6-3-14)27(30)31/h2-12H,1H3/b21-9-.

What are the key properties of [(2Z)-4-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate?

[(2Z)-4-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate has a molecular weight of 520.29 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2Z)-4-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate is sourced from PubChem (CID 95398408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).