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

C36H27N3O6 — CID 21171413

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

[2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[2-(naphthalene-2-carbonyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21171413) has the molecular formula C36H27N3O6 and a molecular weight of 597.63 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[2-(naphthalene-2-carbonyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[2-(naphthalene-2-carbonyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 21171413
• Molecular Formula: C36H27N3O6
• Molecular Weight: 597.63 g/mol
• Exact Mass: 597.19
• IUPAC Name: [2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[2-(naphthalene-2-carbonyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: O=C(COC(=O)c1ccc(N2C(=O)CC(NNC(=O)c3ccc4ccccc4c3)C2=O)cc1)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C36H27N3O6/c40-32(26-13-10-25(11-14-26)23-6-2-1-3-7-23)22-45-36(44)27-16-18-30(19-17-27)39-33(41)21-31(35(39)43)37-38-34(42)29-15-12-24-8-4-5-9-28(24)20-29/h1-20,31,37H,21-22H2,(H,38,42)
• InChIKey: QFIZLPGNMMFWCI-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.63
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[2-(naphthalene-2-carbonyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[2-(naphthalene-2-carbonyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21171413) is [2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[2-(naphthalene-2-carbonyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

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

The canonical SMILES for [2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[2-(naphthalene-2-carbonyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzoate is O=C(COC(=O)c1ccc(N2C(=O)CC(NNC(=O)c3ccc4ccccc4c3)C2=O)cc1)c1ccc(-c2ccccc2)cc1.

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

The InChIKey is QFIZLPGNMMFWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27N3O6/c40-32(26-13-10-25(11-14-26)23-6-2-1-3-7-23)22-45-36(44)27-16-18-30(19-17-27)39-33(41)21-31(35(39)43)37-38-34(42)29-15-12-24-8-4-5-9-28(24)20-29/h1-20,31,37H,21-22H2,(H,38,42).

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

[2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[2-(naphthalene-2-carbonyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 597.63 g/mol, XLogP of 5.11, 9 rotatable bonds, 2 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-[2-(naphthalene-2-carbonyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21171413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).