tert-butyl [2-[4-[[4-methyl-6-(5-methyl-4-propan-2-yl-1,3-oxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate

C36H41N3O4 — CID 67881269

About tert-butyl [2-[4-[[4-methyl-6-(5-methyl-4-propan-2-yl-1,3-oxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate

tert-butyl [2-[4-[[4-methyl-6-(5-methyl-4-propan-2-yl-1,3-oxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate (PubChem CID 67881269) has the molecular formula C36H41N3O4 and a molecular weight of 579.74 g/mol. Its IUPAC name is tert-butyl [2-[4-[[4-methyl-6-(5-methyl-4-propan-2-yl-1,3-oxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate.

Molecular Properties

• Compound Name: tert-butyl [2-[4-[[4-methyl-6-(5-methyl-4-propan-2-yl-1,3-oxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
• PubChem CID: 67881269
• Molecular Formula: C36H41N3O4
• Molecular Weight: 579.74 g/mol
• Exact Mass: 579.31
• IUPAC Name: tert-butyl [2-[4-[[4-methyl-6-(5-methyl-4-propan-2-yl-1,3-oxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
• SMILES: CCCc1nc2c(C)cc(-c3nc(C(C)C)c(C)o3)cc2n1Cc1ccc(-c2ccccc2OC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C36H41N3O4/c1-9-12-31-37-33-23(4)19-27(34-38-32(22(2)3)24(5)41-34)20-29(33)39(31)21-25-15-17-26(18-16-25)28-13-10-11-14-30(28)42-35(40)43-36(6,7)8/h10-11,13-20,22H,9,12,21H2,1-8H3
• InChIKey: UPEVRVMLPYNCOC-UHFFFAOYSA-N
• XLogP: 9.41
• TPSA: 79.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.74
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	0
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 tert-butyl [2-[4-[[4-methyl-6-(5-methyl-4-propan-2-yl-1,3-oxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate?

The IUPAC name of tert-butyl [2-[4-[[4-methyl-6-(5-methyl-4-propan-2-yl-1,3-oxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate (CID 67881269) is tert-butyl [2-[4-[[4-methyl-6-(5-methyl-4-propan-2-yl-1,3-oxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate.

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

The canonical SMILES for tert-butyl [2-[4-[[4-methyl-6-(5-methyl-4-propan-2-yl-1,3-oxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate is CCCc1nc2c(C)cc(-c3nc(C(C)C)c(C)o3)cc2n1Cc1ccc(-c2ccccc2OC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl [2-[4-[[4-methyl-6-(5-methyl-4-propan-2-yl-1,3-oxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate?

The InChIKey is UPEVRVMLPYNCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O4/c1-9-12-31-37-33-23(4)19-27(34-38-32(22(2)3)24(5)41-34)20-29(33)39(31)21-25-15-17-26(18-16-25)28-13-10-11-14-30(28)42-35(40)43-36(6,7)8/h10-11,13-20,22H,9,12,21H2,1-8H3.

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

tert-butyl [2-[4-[[4-methyl-6-(5-methyl-4-propan-2-yl-1,3-oxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate has a molecular weight of 579.74 g/mol, XLogP of 9.41, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [2-[4-[[4-methyl-6-(5-methyl-4-propan-2-yl-1,3-oxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate is sourced from PubChem (CID 67881269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).