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

C36H39N3O8 — CID 123418471

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

ditert-butyl 2-[2-(4-benzoyloxyphenyl)-2-oxoethyl]-2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioate (PubChem CID 123418471) has the molecular formula C36H39N3O8 and a molecular weight of 641.72 g/mol. Its IUPAC name is ditert-butyl 2-[2-(4-benzoyloxyphenyl)-2-oxoethyl]-2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioate.

Molecular Properties

• Compound Name: ditert-butyl 2-[2-(4-benzoyloxyphenyl)-2-oxoethyl]-2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioate
• PubChem CID: 123418471
• Molecular Formula: C36H39N3O8
• Molecular Weight: 641.72 g/mol
• Exact Mass: 641.27
• IUPAC Name: ditert-butyl 2-[2-(4-benzoyloxyphenyl)-2-oxoethyl]-2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioate
• SMILES: Cc1ccc2c(=O)n(CCC(CC(=O)c3ccc(OC(=O)c4ccccc4)cc3)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nnc2c1
• InChI: InChI=1S/C36H39N3O8/c1-23-13-18-27-28(21-23)37-38-39(30(27)41)20-19-36(32(43)46-34(2,3)4,33(44)47-35(5,6)7)22-29(40)24-14-16-26(17-15-24)45-31(42)25-11-9-8-10-12-25/h8-18,21H,19-20,22H2,1-7H3
• InChIKey: TZRQSUIPKOZIQB-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 143.75 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	641.72
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[2-(4-benzoyloxyphenyl)-2-oxoethyl]-2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioate?

The IUPAC name of ditert-butyl 2-[2-(4-benzoyloxyphenyl)-2-oxoethyl]-2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioate (CID 123418471) is ditert-butyl 2-[2-(4-benzoyloxyphenyl)-2-oxoethyl]-2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioate.

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

The canonical SMILES for ditert-butyl 2-[2-(4-benzoyloxyphenyl)-2-oxoethyl]-2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioate is Cc1ccc2c(=O)n(CCC(CC(=O)c3ccc(OC(=O)c4ccccc4)cc3)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nnc2c1.

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

The InChIKey is TZRQSUIPKOZIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O8/c1-23-13-18-27-28(21-23)37-38-39(30(27)41)20-19-36(32(43)46-34(2,3)4,33(44)47-35(5,6)7)22-29(40)24-14-16-26(17-15-24)45-31(42)25-11-9-8-10-12-25/h8-18,21H,19-20,22H2,1-7H3.

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

ditert-butyl 2-[2-(4-benzoyloxyphenyl)-2-oxoethyl]-2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioate has a molecular weight of 641.72 g/mol, XLogP of 5.65, 10 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-benzoyloxyphenyl)-2-oxoethyl]-2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioate is sourced from PubChem (CID 123418471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).