2-(1-acetyloxyethyl)-3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methyl-1H-imidazole-4-carboxylic acid

C27H27BrN6O5 — CID 67822760

About 2-(1-acetyloxyethyl)-3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methyl-1H-imidazole-4-carboxylic acid

2-(1-acetyloxyethyl)-3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methyl-1H-imidazole-4-carboxylic acid (PubChem CID 67822760) has the molecular formula C27H27BrN6O5 and a molecular weight of 595.45 g/mol. Its IUPAC name is 2-(1-acetyloxyethyl)-3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methyl-1H-imidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-(1-acetyloxyethyl)-3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methyl-1H-imidazole-4-carboxylic acid
• PubChem CID: 67822760
• Molecular Formula: C27H27BrN6O5
• Molecular Weight: 595.45 g/mol
• Exact Mass: 594.12
• IUPAC Name: 2-(1-acetyloxyethyl)-3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methyl-1H-imidazole-4-carboxylic acid
• SMILES: CCC1(C(C)OC(C)=O)NC(C)=C(C(=O)O)N1Cc1ccc2oc(-c3ccccc3-c3nn[nH]n3)c(Br)c2c1
• InChI: InChI=1S/C27H27BrN6O5/c1-5-27(15(3)38-16(4)35)29-14(2)23(26(36)37)34(27)13-17-10-11-21-20(12-17)22(28)24(39-21)18-8-6-7-9-19(18)25-30-32-33-31-25/h6-12,15,29H,5,13H2,1-4H3,(H,36,37)(H,30,31,32,33)
• InChIKey: BJPJINDCXMHXIA-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 146.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.45
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(1-acetyloxyethyl)-3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methyl-1H-imidazole-4-carboxylic acid?

The IUPAC name of 2-(1-acetyloxyethyl)-3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methyl-1H-imidazole-4-carboxylic acid (CID 67822760) is 2-(1-acetyloxyethyl)-3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methyl-1H-imidazole-4-carboxylic acid.

What is the SMILES notation for 2-(1-acetyloxyethyl)-3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methyl-1H-imidazole-4-carboxylic acid?

The canonical SMILES for 2-(1-acetyloxyethyl)-3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methyl-1H-imidazole-4-carboxylic acid is CCC1(C(C)OC(C)=O)NC(C)=C(C(=O)O)N1Cc1ccc2oc(-c3ccccc3-c3nn[nH]n3)c(Br)c2c1.

What is the InChIKey of 2-(1-acetyloxyethyl)-3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methyl-1H-imidazole-4-carboxylic acid?

The InChIKey is BJPJINDCXMHXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrN6O5/c1-5-27(15(3)38-16(4)35)29-14(2)23(26(36)37)34(27)13-17-10-11-21-20(12-17)22(28)24(39-21)18-8-6-7-9-19(18)25-30-32-33-31-25/h6-12,15,29H,5,13H2,1-4H3,(H,36,37)(H,30,31,32,33).

What are the key properties of 2-(1-acetyloxyethyl)-3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methyl-1H-imidazole-4-carboxylic acid?

2-(1-acetyloxyethyl)-3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methyl-1H-imidazole-4-carboxylic acid has a molecular weight of 595.45 g/mol, XLogP of 4.82, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-acetyloxyethyl)-3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methyl-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 67822760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).