2-[2-tert-butyl-3,3-dimethyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butyl]-2-[2-(5-hydroxy-1-benzofuran-2-yl)-2-oxoethyl]propanedioic acid

C30H33N3O8 — CID 129072057

About 2-[2-tert-butyl-3,3-dimethyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butyl]-2-[2-(5-hydroxy-1-benzofuran-2-yl)-2-oxoethyl]propanedioic acid

2-[2-tert-butyl-3,3-dimethyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butyl]-2-[2-(5-hydroxy-1-benzofuran-2-yl)-2-oxoethyl]propanedioic acid (PubChem CID 129072057) has the molecular formula C30H33N3O8 and a molecular weight of 563.61 g/mol. Its IUPAC name is 2-[2-tert-butyl-3,3-dimethyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butyl]-2-[2-(5-hydroxy-1-benzofuran-2-yl)-2-oxoethyl]propanedioic acid.

Molecular Properties

• Compound Name: 2-[2-tert-butyl-3,3-dimethyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butyl]-2-[2-(5-hydroxy-1-benzofuran-2-yl)-2-oxoethyl]propanedioic acid
• PubChem CID: 129072057
• Molecular Formula: C30H33N3O8
• Molecular Weight: 563.61 g/mol
• Exact Mass: 563.23
• IUPAC Name: 2-[2-tert-butyl-3,3-dimethyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butyl]-2-[2-(5-hydroxy-1-benzofuran-2-yl)-2-oxoethyl]propanedioic acid
• SMILES: CC(C)(C)C(CC(CC(=O)c1cc2cc(O)ccc2o1)(C(=O)O)C(=O)O)(n1nnc2ccccc2c1=O)C(C)(C)C
• InChI: InChI=1S/C30H33N3O8/c1-27(2,3)30(28(4,5)6,33-24(36)19-9-7-8-10-20(19)31-32-33)16-29(25(37)38,26(39)40)15-21(35)23-14-17-13-18(34)11-12-22(17)41-23/h7-14,34H,15-16H2,1-6H3,(H,37,38)(H,39,40)
• InChIKey: UIQAFZCVHJUBQP-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 172.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.61
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-tert-butyl-3,3-dimethyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butyl]-2-[2-(5-hydroxy-1-benzofuran-2-yl)-2-oxoethyl]propanedioic acid?

The IUPAC name of 2-[2-tert-butyl-3,3-dimethyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butyl]-2-[2-(5-hydroxy-1-benzofuran-2-yl)-2-oxoethyl]propanedioic acid (CID 129072057) is 2-[2-tert-butyl-3,3-dimethyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butyl]-2-[2-(5-hydroxy-1-benzofuran-2-yl)-2-oxoethyl]propanedioic acid.

What is the SMILES notation for 2-[2-tert-butyl-3,3-dimethyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butyl]-2-[2-(5-hydroxy-1-benzofuran-2-yl)-2-oxoethyl]propanedioic acid?

The canonical SMILES for 2-[2-tert-butyl-3,3-dimethyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butyl]-2-[2-(5-hydroxy-1-benzofuran-2-yl)-2-oxoethyl]propanedioic acid is CC(C)(C)C(CC(CC(=O)c1cc2cc(O)ccc2o1)(C(=O)O)C(=O)O)(n1nnc2ccccc2c1=O)C(C)(C)C.

What is the InChIKey of 2-[2-tert-butyl-3,3-dimethyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butyl]-2-[2-(5-hydroxy-1-benzofuran-2-yl)-2-oxoethyl]propanedioic acid?

The InChIKey is UIQAFZCVHJUBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O8/c1-27(2,3)30(28(4,5)6,33-24(36)19-9-7-8-10-20(19)31-32-33)16-29(25(37)38,26(39)40)15-21(35)23-14-17-13-18(34)11-12-22(17)41-23/h7-14,34H,15-16H2,1-6H3,(H,37,38)(H,39,40).

What are the key properties of 2-[2-tert-butyl-3,3-dimethyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butyl]-2-[2-(5-hydroxy-1-benzofuran-2-yl)-2-oxoethyl]propanedioic acid?

2-[2-tert-butyl-3,3-dimethyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butyl]-2-[2-(5-hydroxy-1-benzofuran-2-yl)-2-oxoethyl]propanedioic acid has a molecular weight of 563.61 g/mol, XLogP of 4.85, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-tert-butyl-3,3-dimethyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butyl]-2-[2-(5-hydroxy-1-benzofuran-2-yl)-2-oxoethyl]propanedioic acid is sourced from PubChem (CID 129072057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).