Methyl 2-[6-[[4-[4-[1-(2-hydroxy-2-methylpropyl)-3,5-dimethylpyrazol-4-yl]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C₃₆H₃₇F₃N₂O₅ — CID 123882804

About Methyl 2-[6-[[4-[4-[1-(2-hydroxy-2-methylpropyl)-3,5-dimethylpyrazol-4-yl]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

Methyl 2-[6-[[4-[4-[1-(2-hydroxy-2-methylpropyl)-3,5-dimethylpyrazol-4-yl]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 123882804) has the molecular formula C₃₆H₃₇F₃N₂O₅ and a molecular weight of 634.70 g/mol. Its IUPAC name is methyl 2-[6-[[4-[4-[1-(2-hydroxy-2-methylpropyl)-3,5-dimethylpyrazol-4-yl]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

• Compound Name: Methyl 2-[6-[[4-[4-[1-(2-hydroxy-2-methylpropyl)-3,5-dimethylpyrazol-4-yl]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• PubChem CID: 123882804
• Molecular Formula: C₃₆H₃₇F₃N₂O₅
• Molecular Weight: 634.70 g/mol
• Exact Mass: 634.27
• IUPAC Name: methyl 2-[6-[[4-[4-[1-(2-hydroxy-2-methylpropyl)-3,5-dimethylpyrazol-4-yl]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• SMILES: COC(=O)CC1COc2cc(OC3CCc4c3ccc(C(F)(F)F)c4-c3ccc(-c4c(C)nn(CC(C)(C)O)c4C)cc3)ccc21
• InChI: InChI=1S/C36H37F3N2O5/c1-20-33(21(2)41(40-20)19-35(3,4)43)22-6-8-23(9-7-22)34-28-13-15-30(27(28)12-14-29(34)36(37,38)39)46-25-10-11-26-24(16-32(42)44-5)18-45-31(26)17-25/h6-12,14,17,24,30,43H,13,15-16,18-19H2,1-5H3
• InChIKey: QTFNMWVENLYSSD-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 82.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.70
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of Methyl 2-[6-[[4-[4-[1-(2-hydroxy-2-methylpropyl)-3,5-dimethylpyrazol-4-yl]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The IUPAC name of Methyl 2-[6-[[4-[4-[1-(2-hydroxy-2-methylpropyl)-3,5-dimethylpyrazol-4-yl]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 123882804) is methyl 2-[6-[[4-[4-[1-(2-hydroxy-2-methylpropyl)-3,5-dimethylpyrazol-4-yl]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

What is the SMILES notation for Methyl 2-[6-[[4-[4-[1-(2-hydroxy-2-methylpropyl)-3,5-dimethylpyrazol-4-yl]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The canonical SMILES for Methyl 2-[6-[[4-[4-[1-(2-hydroxy-2-methylpropyl)-3,5-dimethylpyrazol-4-yl]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)CC1COc2cc(OC3CCc4c3ccc(C(F)(F)F)c4-c3ccc(-c4c(C)nn(CC(C)(C)O)c4C)cc3)ccc21.

What is the InChIKey of Methyl 2-[6-[[4-[4-[1-(2-hydroxy-2-methylpropyl)-3,5-dimethylpyrazol-4-yl]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The InChIKey is QTFNMWVENLYSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F3N2O5/c1-20-33(21(2)41(40-20)19-35(3,4)43)22-6-8-23(9-7-22)34-28-13-15-30(27(28)12-14-29(34)36(37,38)39)46-25-10-11-26-24(16-32(42)44-5)18-45-31(26)17-25/h6-12,14,17,24,30,43H,13,15-16,18-19H2,1-5H3.

What are the key properties of Methyl 2-[6-[[4-[4-[1-(2-hydroxy-2-methylpropyl)-3,5-dimethylpyrazol-4-yl]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

Methyl 2-[6-[[4-[4-[1-(2-hydroxy-2-methylpropyl)-3,5-dimethylpyrazol-4-yl]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 634.70 g/mol, XLogP of 7.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2-[6-[[4-[4-[1-(2-hydroxy-2-methylpropyl)-3,5-dimethylpyrazol-4-yl]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 123882804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123882804 — identifiers, structure, computed properties (public domain)

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