2-[[2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid

C23H22N2O9 — CID 4838471

About 2-[[2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid

2-[[2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid (PubChem CID 4838471) has the molecular formula C23H22N2O9 and a molecular weight of 470.43 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid
• PubChem CID: 4838471
• Molecular Formula: C23H22N2O9
• Molecular Weight: 470.43 g/mol
• Exact Mass: 470.13
• IUPAC Name: 2-[[2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid
• SMILES: COc1ccc(OC)c(C=C2Oc3cc(OCC(=O)NCC(=O)NCC(=O)O)ccc3C2=O)c1
• InChI: InChI=1S/C23H22N2O9/c1-31-14-4-6-17(32-2)13(7-14)8-19-23(30)16-5-3-15(9-18(16)34-19)33-12-21(27)24-10-20(26)25-11-22(28)29/h3-9H,10-12H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)
• InChIKey: CHYRDVYLUARXKR-UHFFFAOYSA-N
• XLogP: 1.02
• TPSA: 149.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.43
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	3
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 2-[[2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid (CID 4838471) is 2-[[2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid is COc1ccc(OC)c(C=C2Oc3cc(OCC(=O)NCC(=O)NCC(=O)O)ccc3C2=O)c1.

What is the InChIKey of 2-[[2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid?

The InChIKey is CHYRDVYLUARXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O9/c1-31-14-4-6-17(32-2)13(7-14)8-19-23(30)16-5-3-15(9-18(16)34-19)33-12-21(27)24-10-20(26)25-11-22(28)29/h3-9H,10-12H2,1-2H3,(H,24,27)(H,25,26)(H,28,29).

What are the key properties of 2-[[2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid?

2-[[2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid has a molecular weight of 470.43 g/mol, XLogP of 1.02, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 4838471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).