(2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-1-benzofuran-3-one

C29H24BrNO6 — CID 95398893

About (2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-1-benzofuran-3-one

(2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-1-benzofuran-3-one (PubChem CID 95398893) has the molecular formula C29H24BrNO6 and a molecular weight of 562.42 g/mol. Its IUPAC name is (2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-1-benzofuran-3-one.

Molecular Properties

• Compound Name: (2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-1-benzofuran-3-one
• PubChem CID: 95398893
• Molecular Formula: C29H24BrNO6
• Molecular Weight: 562.42 g/mol
• Exact Mass: 561.08
• IUPAC Name: (2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-1-benzofuran-3-one
• SMILES: CCn1cc(/C=C2\Oc3cc(OCc4cc(Br)cc5c4OCOC5)ccc3C2=O)c2cc(OC)ccc21
• InChI: InChI=1S/C29H24BrNO6/c1-3-31-13-17(24-11-21(33-2)5-7-25(24)31)10-27-28(32)23-6-4-22(12-26(23)37-27)35-15-19-9-20(30)8-18-14-34-16-36-29(18)19/h4-13H,3,14-16H2,1-2H3/b27-10-
• InChIKey: WAKZOXNPYJMMSJ-NCAUGAEKSA-N
• XLogP: 6.49
• TPSA: 68.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.42
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-1-benzofuran-3-one?

The IUPAC name of (2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-1-benzofuran-3-one (CID 95398893) is (2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-1-benzofuran-3-one.

What is the SMILES notation for (2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-1-benzofuran-3-one?

The canonical SMILES for (2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-1-benzofuran-3-one is CCn1cc(/C=C2\Oc3cc(OCc4cc(Br)cc5c4OCOC5)ccc3C2=O)c2cc(OC)ccc21.

What is the InChIKey of (2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-1-benzofuran-3-one?

The InChIKey is WAKZOXNPYJMMSJ-NCAUGAEKSA-N. The full InChI is InChI=1S/C29H24BrNO6/c1-3-31-13-17(24-11-21(33-2)5-7-25(24)31)10-27-28(32)23-6-4-22(12-26(23)37-27)35-15-19-9-20(30)8-18-14-34-16-36-29(18)19/h4-13H,3,14-16H2,1-2H3/b27-10-.

What are the key properties of (2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-1-benzofuran-3-one?

(2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-1-benzofuran-3-one has a molecular weight of 562.42 g/mol, XLogP of 6.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 95398893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).