tert-butyl 2-[4-[[4-methyl-6-(5-methyl-4-propan-2-yl-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate

C36H42N4O2 — CID 67708421

About tert-butyl 2-[4-[[4-methyl-6-(5-methyl-4-propan-2-yl-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate

tert-butyl 2-[4-[[4-methyl-6-(5-methyl-4-propan-2-yl-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 67708421) has the molecular formula C36H42N4O2 and a molecular weight of 562.76 g/mol. Its IUPAC name is tert-butyl 2-[4-[[4-methyl-6-(5-methyl-4-propan-2-yl-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[[4-methyl-6-(5-methyl-4-propan-2-yl-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
• PubChem CID: 67708421
• Molecular Formula: C36H42N4O2
• Molecular Weight: 562.76 g/mol
• Exact Mass: 562.33
• IUPAC Name: tert-butyl 2-[4-[[4-methyl-6-(5-methyl-4-propan-2-yl-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
• SMILES: CCCc1nc2c(C)cc(-c3nc(C(C)C)c(C)[nH]3)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C36H42N4O2/c1-9-12-31-38-33-23(4)19-27(34-37-24(5)32(39-34)22(2)3)20-30(33)40(31)21-25-15-17-26(18-16-25)28-13-10-11-14-29(28)35(41)42-36(6,7)8/h10-11,13-20,22H,9,12,21H2,1-8H3,(H,37,39)
• InChIKey: LNKGHDGYZNZXSO-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 72.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.76
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[4-methyl-6-(5-methyl-4-propan-2-yl-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?

The IUPAC name of tert-butyl 2-[4-[[4-methyl-6-(5-methyl-4-propan-2-yl-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate (CID 67708421) is tert-butyl 2-[4-[[4-methyl-6-(5-methyl-4-propan-2-yl-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate.

What is the SMILES notation for tert-butyl 2-[4-[[4-methyl-6-(5-methyl-4-propan-2-yl-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?

The canonical SMILES for tert-butyl 2-[4-[[4-methyl-6-(5-methyl-4-propan-2-yl-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate is CCCc1nc2c(C)cc(-c3nc(C(C)C)c(C)[nH]3)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl 2-[4-[[4-methyl-6-(5-methyl-4-propan-2-yl-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?

The InChIKey is LNKGHDGYZNZXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O2/c1-9-12-31-38-33-23(4)19-27(34-37-24(5)32(39-34)22(2)3)20-30(33)40(31)21-25-15-17-26(18-16-25)28-13-10-11-14-29(28)35(41)42-36(6,7)8/h10-11,13-20,22H,9,12,21H2,1-8H3,(H,37,39).

What are the key properties of tert-butyl 2-[4-[[4-methyl-6-(5-methyl-4-propan-2-yl-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?

tert-butyl 2-[4-[[4-methyl-6-(5-methyl-4-propan-2-yl-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 562.76 g/mol, XLogP of 8.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 67708421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).