1-acetyloxyethyl 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate

C28H26BrClN6O5 — CID 57064848

About 1-acetyloxyethyl 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate

1-acetyloxyethyl 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate (PubChem CID 57064848) has the molecular formula C28H26BrClN6O5 and a molecular weight of 641.91 g/mol. Its IUPAC name is 1-acetyloxyethyl 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate.

Molecular Properties

• Compound Name: 1-acetyloxyethyl 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate
• PubChem CID: 57064848
• Molecular Formula: C28H26BrClN6O5
• Molecular Weight: 641.91 g/mol
• Exact Mass: 640.08
• IUPAC Name: 1-acetyloxyethyl 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate
• SMILES: CCCCc1nc(Cl)c(C(=O)OC(C)OC(C)=O)n1Cc1c2ccocc-2c(Br)c1-c1ccccc1-c1nn[nH]n1
• InChI: InChI=1S/C28H26BrClN6O5/c1-4-5-10-22-31-26(30)25(28(38)41-16(3)40-15(2)37)36(22)13-20-17-11-12-39-14-21(17)24(29)23(20)18-8-6-7-9-19(18)27-32-34-35-33-27/h6-9,11-12,14,16H,4-5,10,13H2,1-3H3,(H,32,33,34,35)
• InChIKey: KHTRRVVYWQXPKZ-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 138.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.91
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-acetyloxyethyl 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate?

The IUPAC name of 1-acetyloxyethyl 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate (CID 57064848) is 1-acetyloxyethyl 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate.

What is the SMILES notation for 1-acetyloxyethyl 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate?

The canonical SMILES for 1-acetyloxyethyl 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate is CCCCc1nc(Cl)c(C(=O)OC(C)OC(C)=O)n1Cc1c2ccocc-2c(Br)c1-c1ccccc1-c1nn[nH]n1.

What is the InChIKey of 1-acetyloxyethyl 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate?

The InChIKey is KHTRRVVYWQXPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrClN6O5/c1-4-5-10-22-31-26(30)25(28(38)41-16(3)40-15(2)37)36(22)13-20-17-11-12-39-14-21(17)24(29)23(20)18-8-6-7-9-19(18)27-32-34-35-33-27/h6-9,11-12,14,16H,4-5,10,13H2,1-3H3,(H,32,33,34,35).

What are the key properties of 1-acetyloxyethyl 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate?

1-acetyloxyethyl 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate has a molecular weight of 641.91 g/mol, XLogP of 6.30, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyloxyethyl 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate is sourced from PubChem (CID 57064848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).