tert-butyl 2-[2-[3-benzoyl-1-(4-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]-5-chlorophenoxy]acetate

C30H28ClNO7 — CID 123824360

About tert-butyl 2-[2-[3-benzoyl-1-(4-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]-5-chlorophenoxy]acetate

tert-butyl 2-[2-[3-benzoyl-1-(4-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]-5-chlorophenoxy]acetate (PubChem CID 123824360) has the molecular formula C30H28ClNO7 and a molecular weight of 550.01 g/mol. Its IUPAC name is tert-butyl 2-[2-[3-benzoyl-1-(4-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]-5-chlorophenoxy]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[3-benzoyl-1-(4-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]-5-chlorophenoxy]acetate
• PubChem CID: 123824360
• Molecular Formula: C30H28ClNO7
• Molecular Weight: 550.01 g/mol
• Exact Mass: 549.16
• IUPAC Name: tert-butyl 2-[2-[3-benzoyl-1-(4-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]-5-chlorophenoxy]acetate
• SMILES: COc1ccc(N2C(=O)C(=O)C(C(=O)c3ccccc3)C2c2ccc(Cl)cc2OCC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C30H28ClNO7/c1-30(2,3)39-24(33)17-38-23-16-19(31)10-15-22(23)26-25(27(34)18-8-6-5-7-9-18)28(35)29(36)32(26)20-11-13-21(37-4)14-12-20/h5-16,25-26H,17H2,1-4H3
• InChIKey: WPGSWMOMSRXVAA-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 99.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.01
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[3-benzoyl-1-(4-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]-5-chlorophenoxy]acetate?

The IUPAC name of tert-butyl 2-[2-[3-benzoyl-1-(4-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]-5-chlorophenoxy]acetate (CID 123824360) is tert-butyl 2-[2-[3-benzoyl-1-(4-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]-5-chlorophenoxy]acetate.

What is the SMILES notation for tert-butyl 2-[2-[3-benzoyl-1-(4-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]-5-chlorophenoxy]acetate?

The canonical SMILES for tert-butyl 2-[2-[3-benzoyl-1-(4-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]-5-chlorophenoxy]acetate is COc1ccc(N2C(=O)C(=O)C(C(=O)c3ccccc3)C2c2ccc(Cl)cc2OCC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl 2-[2-[3-benzoyl-1-(4-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]-5-chlorophenoxy]acetate?

The InChIKey is WPGSWMOMSRXVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClNO7/c1-30(2,3)39-24(33)17-38-23-16-19(31)10-15-22(23)26-25(27(34)18-8-6-5-7-9-18)28(35)29(36)32(26)20-11-13-21(37-4)14-12-20/h5-16,25-26H,17H2,1-4H3.

What are the key properties of tert-butyl 2-[2-[3-benzoyl-1-(4-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]-5-chlorophenoxy]acetate?

tert-butyl 2-[2-[3-benzoyl-1-(4-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]-5-chlorophenoxy]acetate has a molecular weight of 550.01 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[3-benzoyl-1-(4-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]-5-chlorophenoxy]acetate is sourced from PubChem (CID 123824360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).