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

C38H40ClN3O8 — CID 118586130

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

ditert-butyl 2-[2-[5-[2-(4-chlorophenyl)ethoxy]-1-benzofuran-2-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioate (PubChem CID 118586130) has the molecular formula C38H40ClN3O8 and a molecular weight of 702.20 g/mol. Its IUPAC name is ditert-butyl 2-[2-[5-[2-(4-chlorophenyl)ethoxy]-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-[2-(4-chlorophenyl)ethoxy]-1-benzofuran-2-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioate
• PubChem CID: 118586130
• Molecular Formula: C38H40ClN3O8
• Molecular Weight: 702.20 g/mol
• Exact Mass: 701.25
• IUPAC Name: ditert-butyl 2-[2-[5-[2-(4-chlorophenyl)ethoxy]-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(OCCc3ccc(Cl)cc3)ccc2o1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C38H40ClN3O8/c1-36(2,3)49-34(45)38(35(46)50-37(4,5)6,18-19-42-33(44)28-9-7-8-10-29(28)40-41-42)23-30(43)32-22-25-21-27(15-16-31(25)48-32)47-20-17-24-11-13-26(39)14-12-24/h7-16,21-22H,17-20,23H2,1-6H3
• InChIKey: RRCGPFVPZMIXGA-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 139.82 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	702.20
LogP ≤ 5	7.15
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-[5-[2-(4-chlorophenyl)ethoxy]-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-[2-(4-chlorophenyl)ethoxy]-1-benzofuran-2-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioate (CID 118586130) is ditert-butyl 2-[2-[5-[2-(4-chlorophenyl)ethoxy]-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-[2-(4-chlorophenyl)ethoxy]-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-[2-(4-chlorophenyl)ethoxy]-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(OCCc3ccc(Cl)cc3)ccc2o1)C(=O)OC(C)(C)C.

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

The InChIKey is RRCGPFVPZMIXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40ClN3O8/c1-36(2,3)49-34(45)38(35(46)50-37(4,5)6,18-19-42-33(44)28-9-7-8-10-29(28)40-41-42)23-30(43)32-22-25-21-27(15-16-31(25)48-32)47-20-17-24-11-13-26(39)14-12-24/h7-16,21-22H,17-20,23H2,1-6H3.

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

ditert-butyl 2-[2-[5-[2-(4-chlorophenyl)ethoxy]-1-benzofuran-2-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioate has a molecular weight of 702.20 g/mol, XLogP of 7.15, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 2-[2-[5-[2-(4-chlorophenyl)ethoxy]-1-benzofuran-2-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioate is sourced from PubChem (CID 118586130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).