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

IUPACmethyl 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
SMILESCOC(=O)CC1COc2cc(OC3CCc4c3ccc(C(F)(F)F)c4-c3ccc(-c4c(C)nn(CC(C)(C)O)c4C)cc3)ccc21
InChIInChI=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
InChIKeyQTFNMWVENLYSSD-UHFFFAOYSA-N
MW634.70 g/mol
LogP7.73
Rot. Bonds8

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 Namemethyl 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 CID123882804
Molecular FormulaC36H37F3N2O5
Molecular Weight634.70 g/mol
Exact Mass634.27
IUPAC Namemethyl 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
SMILESCOC(=O)CC1COc2cc(OC3CCc4c3ccc(C(F)(F)F)c4-c3ccc(-c4c(C)nn(CC(C)(C)O)c4C)cc3)ccc21
InChIInChI=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
InChIKeyQTFNMWVENLYSSD-UHFFFAOYSA-N
XLogP7.73
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.70
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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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).