ethyl 1-[3-[[3-bromo-2-[2-(2-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carbonyl]pyrrolidine-2-carboxylate

C50H45BrClN7O4 — CID 88501200

About ethyl 1-[3-[[3-bromo-2-[2-(2-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carbonyl]pyrrolidine-2-carboxylate

ethyl 1-[3-[[3-bromo-2-[2-(2-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 88501200) has the molecular formula C50H45BrClN7O4 and a molecular weight of 923.31 g/mol. Its IUPAC name is ethyl 1-[3-[[3-bromo-2-[2-(2-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-[[3-bromo-2-[2-(2-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carbonyl]pyrrolidine-2-carboxylate
• PubChem CID: 88501200
• Molecular Formula: C50H45BrClN7O4
• Molecular Weight: 923.31 g/mol
• Exact Mass: 921.24
• IUPAC Name: ethyl 1-[3-[[3-bromo-2-[2-(2-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carbonyl]pyrrolidine-2-carboxylate
• SMILES: CCCCc1nc(Cl)c(C(=O)N2CCCC2C(=O)OCC)n1Cc1ccc2oc(-c3ccccc3-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)c(Br)c2c1
• InChI: InChI=1S/C50H45BrClN7O4/c1-3-5-27-42-53-46(52)44(48(60)57-30-17-26-40(57)49(61)62-4-2)58(42)32-33-28-29-41-39(31-33)43(51)45(63-41)37-24-15-16-25-38(37)47-54-56-59(55-47)50(34-18-9-6-10-19-34,35-20-11-7-12-21-35)36-22-13-8-14-23-36/h6-16,18-25,28-29,31,40H,3-5,17,26-27,30,32H2,1-2H3
• InChIKey: QQIUHPXMNKNFRM-UHFFFAOYSA-N
• XLogP: 10.76
• TPSA: 121.17 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.31
LogP ≤ 5	10.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[[3-bromo-2-[2-(2-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carbonyl]pyrrolidine-2-carboxylate?

The IUPAC name of ethyl 1-[3-[[3-bromo-2-[2-(2-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carbonyl]pyrrolidine-2-carboxylate (CID 88501200) is ethyl 1-[3-[[3-bromo-2-[2-(2-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carbonyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for ethyl 1-[3-[[3-bromo-2-[2-(2-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carbonyl]pyrrolidine-2-carboxylate?

The canonical SMILES for ethyl 1-[3-[[3-bromo-2-[2-(2-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carbonyl]pyrrolidine-2-carboxylate is CCCCc1nc(Cl)c(C(=O)N2CCCC2C(=O)OCC)n1Cc1ccc2oc(-c3ccccc3-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)c(Br)c2c1.

What is the InChIKey of ethyl 1-[3-[[3-bromo-2-[2-(2-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carbonyl]pyrrolidine-2-carboxylate?

The InChIKey is QQIUHPXMNKNFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H45BrClN7O4/c1-3-5-27-42-53-46(52)44(48(60)57-30-17-26-40(57)49(61)62-4-2)58(42)32-33-28-29-41-39(31-33)43(51)45(63-41)37-24-15-16-25-38(37)47-54-56-59(55-47)50(34-18-9-6-10-19-34,35-20-11-7-12-21-35)36-22-13-8-14-23-36/h6-16,18-25,28-29,31,40H,3-5,17,26-27,30,32H2,1-2H3.

What are the key properties of ethyl 1-[3-[[3-bromo-2-[2-(2-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carbonyl]pyrrolidine-2-carboxylate?

ethyl 1-[3-[[3-bromo-2-[2-(2-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 923.31 g/mol, XLogP of 10.76, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-[[3-bromo-2-[2-(2-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 88501200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).