ditert-butyl 2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-[2-oxo-2-(6-phenylmethoxy-1-benzofuran-2-yl)ethyl]propanedioate

C37H39N3O8 — CID 118585936

About ditert-butyl 2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-[2-oxo-2-(6-phenylmethoxy-1-benzofuran-2-yl)ethyl]propanedioate

ditert-butyl 2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-[2-oxo-2-(6-phenylmethoxy-1-benzofuran-2-yl)ethyl]propanedioate (PubChem CID 118585936) has the molecular formula C37H39N3O8 and a molecular weight of 653.73 g/mol. Its IUPAC name is ditert-butyl 2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-[2-oxo-2-(6-phenylmethoxy-1-benzofuran-2-yl)ethyl]propanedioate.

Molecular Properties

• Compound Name: ditert-butyl 2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-[2-oxo-2-(6-phenylmethoxy-1-benzofuran-2-yl)ethyl]propanedioate
• PubChem CID: 118585936
• Molecular Formula: C37H39N3O8
• Molecular Weight: 653.73 g/mol
• Exact Mass: 653.27
• IUPAC Name: ditert-butyl 2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-[2-oxo-2-(6-phenylmethoxy-1-benzofuran-2-yl)ethyl]propanedioate
• SMILES: CC(C)(C)OC(=O)C(CCn1nnc2ccccc2c1=O)(CC(=O)c1cc2ccc(OCc3ccccc3)cc2o1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C37H39N3O8/c1-35(2,3)47-33(43)37(34(44)48-36(4,5)6,18-19-40-32(42)27-14-10-11-15-28(27)38-39-40)22-29(41)31-20-25-16-17-26(21-30(25)46-31)45-23-24-12-8-7-9-13-24/h7-17,20-21H,18-19,22-23H2,1-6H3
• InChIKey: SXJGKFRAKGNNHG-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 139.82 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	653.73
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
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-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-[2-oxo-2-(6-phenylmethoxy-1-benzofuran-2-yl)ethyl]propanedioate?

The IUPAC name of ditert-butyl 2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-[2-oxo-2-(6-phenylmethoxy-1-benzofuran-2-yl)ethyl]propanedioate (CID 118585936) is ditert-butyl 2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-[2-oxo-2-(6-phenylmethoxy-1-benzofuran-2-yl)ethyl]propanedioate.

What is the SMILES notation for ditert-butyl 2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-[2-oxo-2-(6-phenylmethoxy-1-benzofuran-2-yl)ethyl]propanedioate?

The canonical SMILES for ditert-butyl 2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-[2-oxo-2-(6-phenylmethoxy-1-benzofuran-2-yl)ethyl]propanedioate is CC(C)(C)OC(=O)C(CCn1nnc2ccccc2c1=O)(CC(=O)c1cc2ccc(OCc3ccccc3)cc2o1)C(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl 2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-[2-oxo-2-(6-phenylmethoxy-1-benzofuran-2-yl)ethyl]propanedioate?

The InChIKey is SXJGKFRAKGNNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N3O8/c1-35(2,3)47-33(43)37(34(44)48-36(4,5)6,18-19-40-32(42)27-14-10-11-15-28(27)38-39-40)22-29(41)31-20-25-16-17-26(21-30(25)46-31)45-23-24-12-8-7-9-13-24/h7-17,20-21H,18-19,22-23H2,1-6H3.

What are the key properties of ditert-butyl 2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-[2-oxo-2-(6-phenylmethoxy-1-benzofuran-2-yl)ethyl]propanedioate?

ditert-butyl 2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-[2-oxo-2-(6-phenylmethoxy-1-benzofuran-2-yl)ethyl]propanedioate has a molecular weight of 653.73 g/mol, XLogP of 6.45, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-[2-oxo-2-(6-phenylmethoxy-1-benzofuran-2-yl)ethyl]propanedioate is sourced from PubChem (CID 118585936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).