ditert-butyl 2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-[2-[4-(oxan-4-ylmethoxy)phenyl]-2-oxoethyl]propanedioate

C35H45N3O8 — CID 118425918

About ditert-butyl 2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-[2-[4-(oxan-4-ylmethoxy)phenyl]-2-oxoethyl]propanedioate

ditert-butyl 2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-[2-[4-(oxan-4-ylmethoxy)phenyl]-2-oxoethyl]propanedioate (PubChem CID 118425918) has the molecular formula C35H45N3O8 and a molecular weight of 635.76 g/mol. Its IUPAC name is ditert-butyl 2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-[2-[4-(oxan-4-ylmethoxy)phenyl]-2-oxoethyl]propanedioate.

Molecular Properties

• Compound Name: ditert-butyl 2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-[2-[4-(oxan-4-ylmethoxy)phenyl]-2-oxoethyl]propanedioate
• PubChem CID: 118425918
• Molecular Formula: C35H45N3O8
• Molecular Weight: 635.76 g/mol
• Exact Mass: 635.32
• IUPAC Name: ditert-butyl 2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-[2-[4-(oxan-4-ylmethoxy)phenyl]-2-oxoethyl]propanedioate
• SMILES: Cc1ccc2c(=O)n(CCC(CC(=O)c3ccc(OCC4CCOCC4)cc3)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nnc2c1
• InChI: InChI=1S/C35H45N3O8/c1-23-8-13-27-28(20-23)36-37-38(30(27)40)17-16-35(31(41)45-33(2,3)4,32(42)46-34(5,6)7)21-29(39)25-9-11-26(12-10-25)44-22-24-14-18-43-19-15-24/h8-13,20,24H,14-19,21-22H2,1-7H3
• InChIKey: IVRFUTHHALBGQL-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 135.91 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	635.76
LogP ≤ 5	5.24
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-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-[2-[4-(oxan-4-ylmethoxy)phenyl]-2-oxoethyl]propanedioate?

The IUPAC name of ditert-butyl 2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-[2-[4-(oxan-4-ylmethoxy)phenyl]-2-oxoethyl]propanedioate (CID 118425918) is ditert-butyl 2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-[2-[4-(oxan-4-ylmethoxy)phenyl]-2-oxoethyl]propanedioate.

What is the SMILES notation for ditert-butyl 2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-[2-[4-(oxan-4-ylmethoxy)phenyl]-2-oxoethyl]propanedioate?

The canonical SMILES for ditert-butyl 2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-[2-[4-(oxan-4-ylmethoxy)phenyl]-2-oxoethyl]propanedioate is Cc1ccc2c(=O)n(CCC(CC(=O)c3ccc(OCC4CCOCC4)cc3)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nnc2c1.

What is the InChIKey of ditert-butyl 2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-[2-[4-(oxan-4-ylmethoxy)phenyl]-2-oxoethyl]propanedioate?

The InChIKey is IVRFUTHHALBGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N3O8/c1-23-8-13-27-28(20-23)36-37-38(30(27)40)17-16-35(31(41)45-33(2,3)4,32(42)46-34(5,6)7)21-29(39)25-9-11-26(12-10-25)44-22-24-14-18-43-19-15-24/h8-13,20,24H,14-19,21-22H2,1-7H3.

What are the key properties of ditert-butyl 2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-[2-[4-(oxan-4-ylmethoxy)phenyl]-2-oxoethyl]propanedioate?

ditert-butyl 2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-[2-[4-(oxan-4-ylmethoxy)phenyl]-2-oxoethyl]propanedioate has a molecular weight of 635.76 g/mol, XLogP of 5.24, 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-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-[2-[4-(oxan-4-ylmethoxy)phenyl]-2-oxoethyl]propanedioate is sourced from PubChem (CID 118425918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).