2-[2-(6-hexoxy-1-benzofuran-3-yl)-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid

C28H29N3O8 — CID 129072043

About 2-[2-(6-hexoxy-1-benzofuran-3-yl)-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid

2-[2-(6-hexoxy-1-benzofuran-3-yl)-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid (PubChem CID 129072043) has the molecular formula C28H29N3O8 and a molecular weight of 535.55 g/mol. Its IUPAC name is 2-[2-(6-hexoxy-1-benzofuran-3-yl)-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid.

Molecular Properties

• Compound Name: 2-[2-(6-hexoxy-1-benzofuran-3-yl)-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid
• PubChem CID: 129072043
• Molecular Formula: C28H29N3O8
• Molecular Weight: 535.55 g/mol
• Exact Mass: 535.20
• IUPAC Name: 2-[2-(6-hexoxy-1-benzofuran-3-yl)-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid
• SMILES: CCCCCCOc1ccc2c(C(=O)CC(CCn3nnc4ccccc4c3=O)(C(=O)O)C(=O)O)coc2c1
• InChI: InChI=1S/C28H29N3O8/c1-2-3-4-7-14-38-18-10-11-19-21(17-39-24(19)15-18)23(32)16-28(26(34)35,27(36)37)12-13-31-25(33)20-8-5-6-9-22(20)29-30-31/h5-6,8-11,15,17H,2-4,7,12-14,16H2,1H3,(H,34,35)(H,36,37)
• InChIKey: AGOULQGSQPEHER-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 161.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.55
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-hexoxy-1-benzofuran-3-yl)-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid?

The IUPAC name of 2-[2-(6-hexoxy-1-benzofuran-3-yl)-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid (CID 129072043) is 2-[2-(6-hexoxy-1-benzofuran-3-yl)-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid.

What is the SMILES notation for 2-[2-(6-hexoxy-1-benzofuran-3-yl)-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid?

The canonical SMILES for 2-[2-(6-hexoxy-1-benzofuran-3-yl)-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid is CCCCCCOc1ccc2c(C(=O)CC(CCn3nnc4ccccc4c3=O)(C(=O)O)C(=O)O)coc2c1.

What is the InChIKey of 2-[2-(6-hexoxy-1-benzofuran-3-yl)-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid?

The InChIKey is AGOULQGSQPEHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O8/c1-2-3-4-7-14-38-18-10-11-19-21(17-39-24(19)15-18)23(32)16-28(26(34)35,27(36)37)12-13-31-25(33)20-8-5-6-9-22(20)29-30-31/h5-6,8-11,15,17H,2-4,7,12-14,16H2,1H3,(H,34,35)(H,36,37).

What are the key properties of 2-[2-(6-hexoxy-1-benzofuran-3-yl)-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid?

2-[2-(6-hexoxy-1-benzofuran-3-yl)-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid has a molecular weight of 535.55 g/mol, XLogP of 4.32, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(6-hexoxy-1-benzofuran-3-yl)-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid is sourced from PubChem (CID 129072043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).