tert-butyl [2-[4-[[5,6-dimethoxy-2-(3-methylbutyl)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate

C32H38N2O5 — CID 67756829

About tert-butyl [2-[4-[[5,6-dimethoxy-2-(3-methylbutyl)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate

tert-butyl [2-[4-[[5,6-dimethoxy-2-(3-methylbutyl)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate (PubChem CID 67756829) has the molecular formula C32H38N2O5 and a molecular weight of 530.67 g/mol. Its IUPAC name is tert-butyl [2-[4-[[5,6-dimethoxy-2-(3-methylbutyl)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate.

Molecular Properties

• Compound Name: tert-butyl [2-[4-[[5,6-dimethoxy-2-(3-methylbutyl)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
• PubChem CID: 67756829
• Molecular Formula: C32H38N2O5
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.28
• IUPAC Name: tert-butyl [2-[4-[[5,6-dimethoxy-2-(3-methylbutyl)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
• SMILES: COc1cc2nc(CCC(C)C)n(Cc3ccc(-c4ccccc4OC(=O)OC(C)(C)C)cc3)c2cc1OC
• InChI: InChI=1S/C32H38N2O5/c1-21(2)12-17-30-33-25-18-28(36-6)29(37-7)19-26(25)34(30)20-22-13-15-23(16-14-22)24-10-8-9-11-27(24)38-31(35)39-32(3,4)5/h8-11,13-16,18-19,21H,12,17,20H2,1-7H3
• InChIKey: WJUNUSGZRDZSBA-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 71.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	7.67
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-[[5,6-dimethoxy-2-(3-methylbutyl)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate?

The IUPAC name of tert-butyl [2-[4-[[5,6-dimethoxy-2-(3-methylbutyl)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate (CID 67756829) is tert-butyl [2-[4-[[5,6-dimethoxy-2-(3-methylbutyl)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate.

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

The canonical SMILES for tert-butyl [2-[4-[[5,6-dimethoxy-2-(3-methylbutyl)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate is COc1cc2nc(CCC(C)C)n(Cc3ccc(-c4ccccc4OC(=O)OC(C)(C)C)cc3)c2cc1OC.

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

The InChIKey is WJUNUSGZRDZSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O5/c1-21(2)12-17-30-33-25-18-28(36-6)29(37-7)19-26(25)34(30)20-22-13-15-23(16-14-22)24-10-8-9-11-27(24)38-31(35)39-32(3,4)5/h8-11,13-16,18-19,21H,12,17,20H2,1-7H3.

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

tert-butyl [2-[4-[[5,6-dimethoxy-2-(3-methylbutyl)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate has a molecular weight of 530.67 g/mol, XLogP of 7.67, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [2-[4-[[5,6-dimethoxy-2-(3-methylbutyl)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate is sourced from PubChem (CID 67756829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).