ditert-butyl 2-[2-(5-hydroxy-1-benzofuran-2-yl)-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioate

C30H33N3O8 — CID 118585921

About ditert-butyl 2-[2-(5-hydroxy-1-benzofuran-2-yl)-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioate

ditert-butyl 2-[2-(5-hydroxy-1-benzofuran-2-yl)-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioate (PubChem CID 118585921) has the molecular formula C30H33N3O8 and a molecular weight of 563.61 g/mol. Its IUPAC name is ditert-butyl 2-[2-(5-hydroxy-1-benzofuran-2-yl)-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioate.

Molecular Properties

• Compound Name: ditert-butyl 2-[2-(5-hydroxy-1-benzofuran-2-yl)-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioate
• PubChem CID: 118585921
• Molecular Formula: C30H33N3O8
• Molecular Weight: 563.61 g/mol
• Exact Mass: 563.23
• IUPAC Name: ditert-butyl 2-[2-(5-hydroxy-1-benzofuran-2-yl)-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioate
• SMILES: CC(C)(C)OC(=O)C(CCn1nnc2ccccc2c1=O)(CC(=O)c1cc2cc(O)ccc2o1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H33N3O8/c1-28(2,3)40-26(37)30(27(38)41-29(4,5)6,13-14-33-25(36)20-9-7-8-10-21(20)31-32-33)17-22(35)24-16-18-15-19(34)11-12-23(18)39-24/h7-12,15-16,34H,13-14,17H2,1-6H3
• InChIKey: PJYZMLVAQUOTEM-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 150.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.61
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[2-(5-hydroxy-1-benzofuran-2-yl)-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioate?

The IUPAC name of ditert-butyl 2-[2-(5-hydroxy-1-benzofuran-2-yl)-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioate (CID 118585921) is ditert-butyl 2-[2-(5-hydroxy-1-benzofuran-2-yl)-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioate.

What is the SMILES notation for ditert-butyl 2-[2-(5-hydroxy-1-benzofuran-2-yl)-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioate?

The canonical SMILES for ditert-butyl 2-[2-(5-hydroxy-1-benzofuran-2-yl)-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioate is CC(C)(C)OC(=O)C(CCn1nnc2ccccc2c1=O)(CC(=O)c1cc2cc(O)ccc2o1)C(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl 2-[2-(5-hydroxy-1-benzofuran-2-yl)-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioate?

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

What are the key properties of ditert-butyl 2-[2-(5-hydroxy-1-benzofuran-2-yl)-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioate?

ditert-butyl 2-[2-(5-hydroxy-1-benzofuran-2-yl)-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioate has a molecular weight of 563.61 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 2-[2-(5-hydroxy-1-benzofuran-2-yl)-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioate is sourced from PubChem (CID 118585921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).