1-[5-(4-bromo-3,5-dimethylphenyl)tetrazol-2-yl]-2-methylpropan-2-ol;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C72H82BBrF2N8O12 — CID 161396811

About 1-[5-(4-bromo-3,5-dimethylphenyl)tetrazol-2-yl]-2-methylpropan-2-ol;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

1-[5-(4-bromo-3,5-dimethylphenyl)tetrazol-2-yl]-2-methylpropan-2-ol;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 161396811) has the molecular formula C72H82BBrF2N8O12 and a molecular weight of 1380.20 g/mol. Its IUPAC name is 1-[5-(4-bromo-3,5-dimethylphenyl)tetrazol-2-yl]-2-methylpropan-2-ol;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

• Compound Name: 1-[5-(4-bromo-3,5-dimethylphenyl)tetrazol-2-yl]-2-methylpropan-2-ol;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• PubChem CID: 161396811
• Molecular Formula: C72H82BBrF2N8O12
• Molecular Weight: 1380.20 g/mol
• Exact Mass: 1378.53
• IUPAC Name: 1-[5-(4-bromo-3,5-dimethylphenyl)tetrazol-2-yl]-2-methylpropan-2-ol;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• SMILES: COC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(-c5c(C)cc(-c6nnn(CC(C)(C)O)n6)cc5C)ccc(F)c43)ccc21.COC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(B5OC(C)(C)C(C)(C)O5)ccc(F)c43)ccc21.Cc1cc(-c2nnn(CC(C)(C)O)n2)cc(C)c1Br
• InChI: InChI=1S/C33H35FN4O5.C26H30BFO6.C13H17BrN4O/c1-18-12-20(32-35-37-38(36-32)17-33(3,4)40)13-19(2)30(18)24-8-10-26(34)31-25(24)9-11-27(31)43-22-6-7-23-21(14-29(39)41-5)16-42-28(23)15-22;1-25(2)26(3,4)34-27(33-25)19-9-10-20(28)24-18(19)8-11-21(24)32-16-6-7-17-15(12-23(29)30-5)14-31-22(17)13-16;1-8-5-10(6-9(2)11(8)14)12-15-17-18(16-12)7-13(3,4)19/h6-8,10,12-13,15,21,27,40H,9,11,14,16-17H2,1-5H3;6-7,9-10,13,15,21H,8,11-12,14H2,1-5H3;5-6,19H,7H2,1-4H3/t21-,27-;15-,21-;/m11./s1
• InChIKey: VTSALKIKGIFVNT-WDDVCUTISA-N
• XLogP: 12.36
• TPSA: 235.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1380.20
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromo-3,5-dimethylphenyl)tetrazol-2-yl]-2-methylpropan-2-ol;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The IUPAC name of 1-[5-(4-bromo-3,5-dimethylphenyl)tetrazol-2-yl]-2-methylpropan-2-ol;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 161396811) is 1-[5-(4-bromo-3,5-dimethylphenyl)tetrazol-2-yl]-2-methylpropan-2-ol;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

What is the SMILES notation for 1-[5-(4-bromo-3,5-dimethylphenyl)tetrazol-2-yl]-2-methylpropan-2-ol;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The canonical SMILES for 1-[5-(4-bromo-3,5-dimethylphenyl)tetrazol-2-yl]-2-methylpropan-2-ol;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(-c5c(C)cc(-c6nnn(CC(C)(C)O)n6)cc5C)ccc(F)c43)ccc21.COC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(B5OC(C)(C)C(C)(C)O5)ccc(F)c43)ccc21.Cc1cc(-c2nnn(CC(C)(C)O)n2)cc(C)c1Br.

What is the InChIKey of 1-[5-(4-bromo-3,5-dimethylphenyl)tetrazol-2-yl]-2-methylpropan-2-ol;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The InChIKey is VTSALKIKGIFVNT-WDDVCUTISA-N. The full InChI is InChI=1S/C33H35FN4O5.C26H30BFO6.C13H17BrN4O/c1-18-12-20(32-35-37-38(36-32)17-33(3,4)40)13-19(2)30(18)24-8-10-26(34)31-25(24)9-11-27(31)43-22-6-7-23-21(14-29(39)41-5)16-42-28(23)15-22;1-25(2)26(3,4)34-27(33-25)19-9-10-20(28)24-18(19)8-11-21(24)32-16-6-7-17-15(12-23(29)30-5)14-31-22(17)13-16;1-8-5-10(6-9(2)11(8)14)12-15-17-18(16-12)7-13(3,4)19/h6-8,10,12-13,15,21,27,40H,9,11,14,16-17H2,1-5H3;6-7,9-10,13,15,21H,8,11-12,14H2,1-5H3;5-6,19H,7H2,1-4H3/t21-,27-;15-,21-;/m11./s1.

What are the key properties of 1-[5-(4-bromo-3,5-dimethylphenyl)tetrazol-2-yl]-2-methylpropan-2-ol;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

1-[5-(4-bromo-3,5-dimethylphenyl)tetrazol-2-yl]-2-methylpropan-2-ol;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 1380.20 g/mol, XLogP of 12.36, 16 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(4-bromo-3,5-dimethylphenyl)tetrazol-2-yl]-2-methylpropan-2-ol;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 161396811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).