[(2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate

C24H14Br2O6 — CID 95397691

About [(2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate

[(2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate (PubChem CID 95397691) has the molecular formula C24H14Br2O6 and a molecular weight of 558.18 g/mol. Its IUPAC name is [(2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate.

Molecular Properties

• Compound Name: [(2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate
• PubChem CID: 95397691
• Molecular Formula: C24H14Br2O6
• Molecular Weight: 558.18 g/mol
• Exact Mass: 555.92
• IUPAC Name: [(2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate
• SMILES: O=C(Oc1ccc2c(c1)O/C(=C\c1cc(Br)cc3c1OCOC3)C2=O)c1ccc(Br)cc1
• InChI: InChI=1S/C24H14Br2O6/c25-16-3-1-13(2-4-16)24(28)31-18-5-6-19-20(10-18)32-21(22(19)27)9-14-7-17(26)8-15-11-29-12-30-23(14)15/h1-10H,11-12H2/b21-9-
• InChIKey: MTYSLZOFVVXSHN-NKVSQWTQSA-N
• XLogP: 5.91
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.18
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate?

The IUPAC name of [(2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate (CID 95397691) is [(2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate.

What is the SMILES notation for [(2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate?

The canonical SMILES for [(2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate is O=C(Oc1ccc2c(c1)O/C(=C\c1cc(Br)cc3c1OCOC3)C2=O)c1ccc(Br)cc1.

What is the InChIKey of [(2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate?

The InChIKey is MTYSLZOFVVXSHN-NKVSQWTQSA-N. The full InChI is InChI=1S/C24H14Br2O6/c25-16-3-1-13(2-4-16)24(28)31-18-5-6-19-20(10-18)32-21(22(19)27)9-14-7-17(26)8-15-11-29-12-30-23(14)15/h1-10H,11-12H2/b21-9-.

What are the key properties of [(2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate?

[(2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate has a molecular weight of 558.18 g/mol, XLogP of 5.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate is sourced from PubChem (CID 95397691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).