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

C29H28BrNO5 — CID 95398841

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

(2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-1-benzofuran-3-one (PubChem CID 95398841) has the molecular formula C29H28BrNO5 and a molecular weight of 550.45 g/mol. Its IUPAC name is (2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-1-benzofuran-3-one.

Molecular Properties

• Compound Name: (2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-1-benzofuran-3-one
• PubChem CID: 95398841
• Molecular Formula: C29H28BrNO5
• Molecular Weight: 550.45 g/mol
• Exact Mass: 549.12
• IUPAC Name: (2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-1-benzofuran-3-one
• SMILES: CCN(CC)c1ccc(/C=C2\Oc3c(ccc(OCc4cc(Br)cc5c4OCOC5)c3C)C2=O)cc1
• InChI: InChI=1S/C29H28BrNO5/c1-4-31(5-2)23-8-6-19(7-9-23)12-26-27(32)24-10-11-25(18(3)28(24)36-26)34-16-21-14-22(30)13-20-15-33-17-35-29(20)21/h6-14H,4-5,15-17H2,1-3H3/b26-12-
• InChIKey: FIXOUAXOLXGJSB-ZRGSRPPYSA-N
• XLogP: 6.67
• TPSA: 57.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.45
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-(diethylamino)phenyl]methylidene]-7-methyl-1-benzofuran-3-one?

The IUPAC name of (2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-1-benzofuran-3-one (CID 95398841) is (2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-[[4-(diethylamino)phenyl]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-(diethylamino)phenyl]methylidene]-7-methyl-1-benzofuran-3-one?

The canonical SMILES for (2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-1-benzofuran-3-one is CCN(CC)c1ccc(/C=C2\Oc3c(ccc(OCc4cc(Br)cc5c4OCOC5)c3C)C2=O)cc1.

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

The InChIKey is FIXOUAXOLXGJSB-ZRGSRPPYSA-N. The full InChI is InChI=1S/C29H28BrNO5/c1-4-31(5-2)23-8-6-19(7-9-23)12-26-27(32)24-10-11-25(18(3)28(24)36-26)34-16-21-14-22(30)13-20-15-33-17-35-29(20)21/h6-14H,4-5,15-17H2,1-3H3/b26-12-.

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

(2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-1-benzofuran-3-one has a molecular weight of 550.45 g/mol, XLogP of 6.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 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-(diethylamino)phenyl]methylidene]-7-methyl-1-benzofuran-3-one is sourced from PubChem (CID 95398841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).