N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide

C27H23NO8 — CID 4906128

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide (PubChem CID 4906128) has the molecular formula C27H23NO8 and a molecular weight of 489.48 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide
• PubChem CID: 4906128
• Molecular Formula: C27H23NO8
• Molecular Weight: 489.48 g/mol
• Exact Mass: 489.14
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide
• SMILES: COc1ccc(OC)c(C=C2Oc3cc(OCC(=O)Nc4ccc5c(c4)OCCO5)ccc3C2=O)c1
• InChI: InChI=1S/C27H23NO8/c1-31-18-5-8-21(32-2)16(11-18)12-25-27(30)20-6-4-19(14-23(20)36-25)35-15-26(29)28-17-3-7-22-24(13-17)34-10-9-33-22/h3-8,11-14H,9-10,15H2,1-2H3,(H,28,29)
• InChIKey: DLXLGPRNRZEKCI-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 101.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.48
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide?

The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide (CID 4906128) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide.

What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide?

The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide is COc1ccc(OC)c(C=C2Oc3cc(OCC(=O)Nc4ccc5c(c4)OCCO5)ccc3C2=O)c1.

What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide?

The InChIKey is DLXLGPRNRZEKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO8/c1-31-18-5-8-21(32-2)16(11-18)12-25-27(30)20-6-4-19(14-23(20)36-25)35-15-26(29)28-17-3-7-22-24(13-17)34-10-9-33-22/h3-8,11-14H,9-10,15H2,1-2H3,(H,28,29).

What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide?

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide has a molecular weight of 489.48 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide is sourced from PubChem (CID 4906128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).