[2-[4-[[2-cyclopropyl-6-[1-(2-methoxyethyl)imidazol-4-yl]-4-methylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate

C31H30N4O4 — CID 67757845

About [2-[4-[[2-cyclopropyl-6-[1-(2-methoxyethyl)imidazol-4-yl]-4-methylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate

[2-[4-[[2-cyclopropyl-6-[1-(2-methoxyethyl)imidazol-4-yl]-4-methylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate (PubChem CID 67757845) has the molecular formula C31H30N4O4 and a molecular weight of 522.61 g/mol. Its IUPAC name is [2-[4-[[2-cyclopropyl-6-[1-(2-methoxyethyl)imidazol-4-yl]-4-methylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate.

Molecular Properties

• Compound Name: [2-[4-[[2-cyclopropyl-6-[1-(2-methoxyethyl)imidazol-4-yl]-4-methylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
• PubChem CID: 67757845
• Molecular Formula: C31H30N4O4
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.23
• IUPAC Name: [2-[4-[[2-cyclopropyl-6-[1-(2-methoxyethyl)imidazol-4-yl]-4-methylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
• SMILES: COCCn1cnc(-c2cc(C)c3nc(C4CC4)n(Cc4ccc(-c5ccccc5OC(=O)O)cc4)c3c2)c1
• InChI: InChI=1S/C31H30N4O4/c1-20-15-24(26-18-34(19-32-26)13-14-38-2)16-27-29(20)33-30(23-11-12-23)35(27)17-21-7-9-22(10-8-21)25-5-3-4-6-28(25)39-31(36)37/h3-10,15-16,18-19,23H,11-14,17H2,1-2H3,(H,36,37)
• InChIKey: GVZDUABJXJSLEN-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 91.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[2-cyclopropyl-6-[1-(2-methoxyethyl)imidazol-4-yl]-4-methylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?

The IUPAC name of [2-[4-[[2-cyclopropyl-6-[1-(2-methoxyethyl)imidazol-4-yl]-4-methylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate (CID 67757845) is [2-[4-[[2-cyclopropyl-6-[1-(2-methoxyethyl)imidazol-4-yl]-4-methylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate.

What is the SMILES notation for [2-[4-[[2-cyclopropyl-6-[1-(2-methoxyethyl)imidazol-4-yl]-4-methylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?

The canonical SMILES for [2-[4-[[2-cyclopropyl-6-[1-(2-methoxyethyl)imidazol-4-yl]-4-methylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate is COCCn1cnc(-c2cc(C)c3nc(C4CC4)n(Cc4ccc(-c5ccccc5OC(=O)O)cc4)c3c2)c1.

What is the InChIKey of [2-[4-[[2-cyclopropyl-6-[1-(2-methoxyethyl)imidazol-4-yl]-4-methylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?

The InChIKey is GVZDUABJXJSLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O4/c1-20-15-24(26-18-34(19-32-26)13-14-38-2)16-27-29(20)33-30(23-11-12-23)35(27)17-21-7-9-22(10-8-21)25-5-3-4-6-28(25)39-31(36)37/h3-10,15-16,18-19,23H,11-14,17H2,1-2H3,(H,36,37).

What are the key properties of [2-[4-[[2-cyclopropyl-6-[1-(2-methoxyethyl)imidazol-4-yl]-4-methylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?

[2-[4-[[2-cyclopropyl-6-[1-(2-methoxyethyl)imidazol-4-yl]-4-methylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate has a molecular weight of 522.61 g/mol, XLogP of 6.50, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[[2-cyclopropyl-6-[1-(2-methoxyethyl)imidazol-4-yl]-4-methylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 67757845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).