(2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-[(4-bromophenyl)methylidene]-7-methyl-1-benzofuran-3-one

C25H18Br2O5 — CID 95398829

About (2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-[(4-bromophenyl)methylidene]-7-methyl-1-benzofuran-3-one

(2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-[(4-bromophenyl)methylidene]-7-methyl-1-benzofuran-3-one (PubChem CID 95398829) has the molecular formula C25H18Br2O5 and a molecular weight of 558.22 g/mol. Its IUPAC name is (2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-[(4-bromophenyl)methylidene]-7-methyl-1-benzofuran-3-one.

Molecular Properties

• Compound Name: (2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-[(4-bromophenyl)methylidene]-7-methyl-1-benzofuran-3-one
• PubChem CID: 95398829
• Molecular Formula: C25H18Br2O5
• Molecular Weight: 558.22 g/mol
• Exact Mass: 555.95
• IUPAC Name: (2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-[(4-bromophenyl)methylidene]-7-methyl-1-benzofuran-3-one
• SMILES: Cc1c(OCc2cc(Br)cc3c2OCOC3)ccc2c1O/C(=C\c1ccc(Br)cc1)C2=O
• InChI: InChI=1S/C25H18Br2O5/c1-14-21(30-12-17-10-19(27)9-16-11-29-13-31-25(16)17)7-6-20-23(28)22(32-24(14)20)8-15-2-4-18(26)5-3-15/h2-10H,11-13H2,1H3/b22-8-
• InChIKey: BEEZMXJRGRTMKC-UYOCIXKTSA-N
• XLogP: 6.58
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.22
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-[(4-bromophenyl)methylidene]-7-methyl-1-benzofuran-3-one?

The IUPAC name of (2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-[(4-bromophenyl)methylidene]-7-methyl-1-benzofuran-3-one (CID 95398829) is (2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-[(4-bromophenyl)methylidene]-7-methyl-1-benzofuran-3-one.

What is the SMILES notation for (2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-[(4-bromophenyl)methylidene]-7-methyl-1-benzofuran-3-one?

The canonical SMILES for (2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-[(4-bromophenyl)methylidene]-7-methyl-1-benzofuran-3-one is Cc1c(OCc2cc(Br)cc3c2OCOC3)ccc2c1O/C(=C\c1ccc(Br)cc1)C2=O.

What is the InChIKey of (2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-[(4-bromophenyl)methylidene]-7-methyl-1-benzofuran-3-one?

The InChIKey is BEEZMXJRGRTMKC-UYOCIXKTSA-N. The full InChI is InChI=1S/C25H18Br2O5/c1-14-21(30-12-17-10-19(27)9-16-11-29-13-31-25(16)17)7-6-20-23(28)22(32-24(14)20)8-15-2-4-18(26)5-3-15/h2-10H,11-13H2,1H3/b22-8-.

What are the key properties of (2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-[(4-bromophenyl)methylidene]-7-methyl-1-benzofuran-3-one?

(2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-[(4-bromophenyl)methylidene]-7-methyl-1-benzofuran-3-one has a molecular weight of 558.22 g/mol, XLogP of 6.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-[(4-bromophenyl)methylidene]-7-methyl-1-benzofuran-3-one is sourced from PubChem (CID 95398829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).