[2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-(3-ethoxypropylamino)-2,5-dioxopyrrolidin-1-yl]benzoate

C30H30N2O6 — CID 23101424

About [2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-(3-ethoxypropylamino)-2,5-dioxopyrrolidin-1-yl]benzoate

[2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-(3-ethoxypropylamino)-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 23101424) has the molecular formula C30H30N2O6 and a molecular weight of 514.58 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-(3-ethoxypropylamino)-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-(3-ethoxypropylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 23101424
• Molecular Formula: C30H30N2O6
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.21
• IUPAC Name: [2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-(3-ethoxypropylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: CCOCCCNC1CC(=O)N(c2ccc(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)cc2)C1=O
• InChI: InChI=1S/C30H30N2O6/c1-2-37-18-6-17-31-26-19-28(34)32(29(26)35)25-15-13-24(14-16-25)30(36)38-20-27(33)23-11-9-22(10-12-23)21-7-4-3-5-8-21/h3-5,7-16,26,31H,2,6,17-20H2,1H3
• InChIKey: DOYMKGPBWZFQNV-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-(3-ethoxypropylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-(3-ethoxypropylamino)-2,5-dioxopyrrolidin-1-yl]benzoate (CID 23101424) is [2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-(3-ethoxypropylamino)-2,5-dioxopyrrolidin-1-yl]benzoate.

What is the SMILES notation for [2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-(3-ethoxypropylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for [2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-(3-ethoxypropylamino)-2,5-dioxopyrrolidin-1-yl]benzoate is CCOCCCNC1CC(=O)N(c2ccc(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)cc2)C1=O.

What is the InChIKey of [2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-(3-ethoxypropylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is DOYMKGPBWZFQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O6/c1-2-37-18-6-17-31-26-19-28(34)32(29(26)35)25-15-13-24(14-16-25)30(36)38-20-27(33)23-11-9-22(10-12-23)21-7-4-3-5-8-21/h3-5,7-16,26,31H,2,6,17-20H2,1H3.

What are the key properties of [2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-(3-ethoxypropylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?

[2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-(3-ethoxypropylamino)-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 514.58 g/mol, XLogP of 4.04, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-(3-ethoxypropylamino)-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23101424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).