2-[[2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid

C24H24N2O10 — CID 4838950

About 2-[[2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid

2-[[2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid (PubChem CID 4838950) has the molecular formula C24H24N2O10 and a molecular weight of 500.46 g/mol. Its IUPAC name is 2-[[2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid
• PubChem CID: 4838950
• Molecular Formula: C24H24N2O10
• Molecular Weight: 500.46 g/mol
• Exact Mass: 500.14
• IUPAC Name: 2-[[2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid
• SMILES: COc1ccc(C=C2Oc3cc(OCC(=O)NCC(=O)NCC(=O)O)ccc3C2=O)c(OC)c1OC
• InChI: InChI=1S/C24H24N2O10/c1-32-16-7-4-13(23(33-2)24(16)34-3)8-18-22(31)15-6-5-14(9-17(15)36-18)35-12-20(28)25-10-19(27)26-11-21(29)30/h4-9H,10-12H2,1-3H3,(H,25,28)(H,26,27)(H,29,30)
• InChIKey: PWKUZVXGDUCYHS-UHFFFAOYSA-N
• XLogP: 1.02
• TPSA: 158.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.46
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid (CID 4838950) is 2-[[2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid is COc1ccc(C=C2Oc3cc(OCC(=O)NCC(=O)NCC(=O)O)ccc3C2=O)c(OC)c1OC.

What is the InChIKey of 2-[[2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid?

The InChIKey is PWKUZVXGDUCYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O10/c1-32-16-7-4-13(23(33-2)24(16)34-3)8-18-22(31)15-6-5-14(9-17(15)36-18)35-12-20(28)25-10-19(27)26-11-21(29)30/h4-9H,10-12H2,1-3H3,(H,25,28)(H,26,27)(H,29,30).

What are the key properties of 2-[[2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid?

2-[[2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid has a molecular weight of 500.46 g/mol, XLogP of 1.02, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 4838950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).