Methyl 4-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]benzoate

C₁₉H₁₈N₂O₄ — CID 7242335

About Methyl 4-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]benzoate

Methyl 4-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]benzoate (PubChem CID 7242335) has the molecular formula C₁₉H₁₈N₂O₄ and a molecular weight of 338.36 g/mol. Its IUPAC name is methyl 4-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: Methyl 4-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]benzoate
• PubChem CID: 7242335
• Molecular Formula: C₁₉H₁₈N₂O₄
• Molecular Weight: 338.36 g/mol
• Exact Mass: 338.13
• IUPAC Name: methyl 4-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]benzoate
• SMILES: COC(=O)c1ccc(CN2C(=O)N[C@@](C)(c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C19H18N2O4/c1-19(15-6-4-3-5-7-15)17(23)21(18(24)20-19)12-13-8-10-14(11-9-13)16(22)25-2/h3-11H,12H2,1-2H3,(H,20,24)/t19-/m0/s1
• InChIKey: IYLNJQNDCLBECA-IBGZPJMESA-N
• XLogP: 2.44
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.36
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl 4-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]benzoate?

The IUPAC name of Methyl 4-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]benzoate (CID 7242335) is methyl 4-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]benzoate.

What is the SMILES notation for Methyl 4-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]benzoate?

The canonical SMILES for Methyl 4-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2C(=O)N[C@@](C)(c3ccccc3)C2=O)cc1.

What is the InChIKey of Methyl 4-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]benzoate?

The InChIKey is IYLNJQNDCLBECA-IBGZPJMESA-N. The full InChI is InChI=1S/C19H18N2O4/c1-19(15-6-4-3-5-7-15)17(23)21(18(24)20-19)12-13-8-10-14(11-9-13)16(22)25-2/h3-11H,12H2,1-2H3,(H,20,24)/t19-/m0/s1.

What are the key properties of Methyl 4-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]benzoate?

Methyl 4-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]benzoate has a molecular weight of 338.36 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 4-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 7242335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 7242335 — identifiers, structure, computed properties (public domain)

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