[2-[4-[[6-(3-methyl-2,5-dioxoimidazolidin-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate

C28H26N4O5 — CID 67692067

About [2-[4-[[6-(3-methyl-2,5-dioxoimidazolidin-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate

[2-[4-[[6-(3-methyl-2,5-dioxoimidazolidin-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate (PubChem CID 67692067) has the molecular formula C28H26N4O5 and a molecular weight of 498.54 g/mol. Its IUPAC name is [2-[4-[[6-(3-methyl-2,5-dioxoimidazolidin-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate.

Molecular Properties

• Compound Name: [2-[4-[[6-(3-methyl-2,5-dioxoimidazolidin-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
• PubChem CID: 67692067
• Molecular Formula: C28H26N4O5
• Molecular Weight: 498.54 g/mol
• Exact Mass: 498.19
• IUPAC Name: [2-[4-[[6-(3-methyl-2,5-dioxoimidazolidin-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
• SMILES: CCCc1nc2ccc(N3C(=O)CN(C)C3=O)cc2n1Cc1ccc(-c2ccccc2OC(=O)O)cc1
• InChI: InChI=1S/C28H26N4O5/c1-3-6-25-29-22-14-13-20(32-26(33)17-30(2)27(32)34)15-23(22)31(25)16-18-9-11-19(12-10-18)21-7-4-5-8-24(21)37-28(35)36/h4-5,7-15H,3,6,16-17H2,1-2H3,(H,35,36)
• InChIKey: BSVZKGZJXAFRBV-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 104.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.54
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[6-(3-methyl-2,5-dioxoimidazolidin-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?

The IUPAC name of [2-[4-[[6-(3-methyl-2,5-dioxoimidazolidin-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate (CID 67692067) is [2-[4-[[6-(3-methyl-2,5-dioxoimidazolidin-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate.

What is the SMILES notation for [2-[4-[[6-(3-methyl-2,5-dioxoimidazolidin-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?

The canonical SMILES for [2-[4-[[6-(3-methyl-2,5-dioxoimidazolidin-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate is CCCc1nc2ccc(N3C(=O)CN(C)C3=O)cc2n1Cc1ccc(-c2ccccc2OC(=O)O)cc1.

What is the InChIKey of [2-[4-[[6-(3-methyl-2,5-dioxoimidazolidin-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?

The InChIKey is BSVZKGZJXAFRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O5/c1-3-6-25-29-22-14-13-20(32-26(33)17-30(2)27(32)34)15-23(22)31(25)16-18-9-11-19(12-10-18)21-7-4-5-8-24(21)37-28(35)36/h4-5,7-15H,3,6,16-17H2,1-2H3,(H,35,36).

What are the key properties of [2-[4-[[6-(3-methyl-2,5-dioxoimidazolidin-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?

[2-[4-[[6-(3-methyl-2,5-dioxoimidazolidin-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate has a molecular weight of 498.54 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[[6-(3-methyl-2,5-dioxoimidazolidin-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 67692067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).