ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

C45H44N6O3 — CID 57015545

About ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (PubChem CID 57015545) has the molecular formula C45H44N6O3 and a molecular weight of 716.89 g/mol. Its IUPAC name is ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• PubChem CID: 57015545
• Molecular Formula: C45H44N6O3
• Molecular Weight: 716.89 g/mol
• Exact Mass: 716.35
• IUPAC Name: ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• SMILES: CCCc1nc(C(C)(C)O)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2C2(C(c3ccccc3)(c3ccccc3)c3ccccc3)N=NN=N2)cc1
• InChI: InChI=1S/C45H44N6O3/c1-5-18-39-46-41(43(3,4)53)40(42(52)54-6-2)51(39)31-32-27-29-33(30-28-32)37-25-16-17-26-38(37)45(47-49-50-48-45)44(34-19-10-7-11-20-34,35-21-12-8-13-22-35)36-23-14-9-15-24-36/h7-17,19-30,53H,5-6,18,31H2,1-4H3
• InChIKey: JWBNZTKDKYLAMP-UHFFFAOYSA-N
• XLogP: 9.98
• TPSA: 113.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.89
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The IUPAC name of ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (CID 57015545) is ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

What is the SMILES notation for ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The canonical SMILES for ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is CCCc1nc(C(C)(C)O)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2C2(C(c3ccccc3)(c3ccccc3)c3ccccc3)N=NN=N2)cc1.

What is the InChIKey of ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The InChIKey is JWBNZTKDKYLAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44N6O3/c1-5-18-39-46-41(43(3,4)53)40(42(52)54-6-2)51(39)31-32-27-29-33(30-28-32)37-25-16-17-26-38(37)45(47-49-50-48-45)44(34-19-10-7-11-20-34,35-21-12-8-13-22-35)36-23-14-9-15-24-36/h7-17,19-30,53H,5-6,18,31H2,1-4H3.

What are the key properties of ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate has a molecular weight of 716.89 g/mol, XLogP of 9.98, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 57015545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).