methyl 4-[3-[3-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-1-phenylimidazolidin-4-yl]-2-oxopropyl]benzoate

C28H24N2O7 — CID 58257327

About methyl 4-[3-[3-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-1-phenylimidazolidin-4-yl]-2-oxopropyl]benzoate

methyl 4-[3-[3-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-1-phenylimidazolidin-4-yl]-2-oxopropyl]benzoate (PubChem CID 58257327) has the molecular formula C28H24N2O7 and a molecular weight of 500.51 g/mol. Its IUPAC name is methyl 4-[3-[3-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-1-phenylimidazolidin-4-yl]-2-oxopropyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[3-[3-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-1-phenylimidazolidin-4-yl]-2-oxopropyl]benzoate
• PubChem CID: 58257327
• Molecular Formula: C28H24N2O7
• Molecular Weight: 500.51 g/mol
• Exact Mass: 500.16
• IUPAC Name: methyl 4-[3-[3-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-1-phenylimidazolidin-4-yl]-2-oxopropyl]benzoate
• SMILES: COC(=O)c1ccc(CC(=O)CC2C(=O)N(c3ccccc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C28H24N2O7/c1-35-27(33)20-10-7-18(8-11-20)13-22(31)15-23-26(32)30(21-5-3-2-4-6-21)28(34)29(23)16-19-9-12-24-25(14-19)37-17-36-24/h2-12,14,23H,13,15-17H2,1H3
• InChIKey: BDXXNMUKYOENAC-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 102.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.51
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[3-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-1-phenylimidazolidin-4-yl]-2-oxopropyl]benzoate?

The IUPAC name of methyl 4-[3-[3-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-1-phenylimidazolidin-4-yl]-2-oxopropyl]benzoate (CID 58257327) is methyl 4-[3-[3-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-1-phenylimidazolidin-4-yl]-2-oxopropyl]benzoate.

What is the SMILES notation for methyl 4-[3-[3-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-1-phenylimidazolidin-4-yl]-2-oxopropyl]benzoate?

The canonical SMILES for methyl 4-[3-[3-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-1-phenylimidazolidin-4-yl]-2-oxopropyl]benzoate is COC(=O)c1ccc(CC(=O)CC2C(=O)N(c3ccccc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1.

What is the InChIKey of methyl 4-[3-[3-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-1-phenylimidazolidin-4-yl]-2-oxopropyl]benzoate?

The InChIKey is BDXXNMUKYOENAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O7/c1-35-27(33)20-10-7-18(8-11-20)13-22(31)15-23-26(32)30(21-5-3-2-4-6-21)28(34)29(23)16-19-9-12-24-25(14-19)37-17-36-24/h2-12,14,23H,13,15-17H2,1H3.

What are the key properties of methyl 4-[3-[3-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-1-phenylimidazolidin-4-yl]-2-oxopropyl]benzoate?

methyl 4-[3-[3-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-1-phenylimidazolidin-4-yl]-2-oxopropyl]benzoate has a molecular weight of 500.51 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[3-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-1-phenylimidazolidin-4-yl]-2-oxopropyl]benzoate is sourced from PubChem (CID 58257327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).