methyl 2-[6-[[4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C21H19F3O5 — CID 77359769

IUPACmethyl 2-[6-[[4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)CC1COc2cc(OC3CCc4c(OC(F)(F)F)cccc43)ccc21
InChIInChI=1S/C21H19F3O5/c1-26-20(25)9-12-11-27-19-10-13(5-6-14(12)19)28-17-8-7-16-15(17)3-2-4-18(16)29-21(22,23)24/h2-6,10,12,17H,7-9,11H2,1H3
InChIKeyQHXIDCSVONJMTJ-UHFFFAOYSA-N
MW408.37 g/mol
LogP4.69
Rot. Bonds5

About methyl 2-[6-[[4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[6-[[4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 77359769) has the molecular formula C21H19F3O5 and a molecular weight of 408.37 g/mol. Its IUPAC name is methyl 2-[6-[[4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[[4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID77359769
Molecular FormulaC21H19F3O5
Molecular Weight408.37 g/mol
Exact Mass408.12
IUPAC Namemethyl 2-[6-[[4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)CC1COc2cc(OC3CCc4c(OC(F)(F)F)cccc43)ccc21
InChIInChI=1S/C21H19F3O5/c1-26-20(25)9-12-11-27-19-10-13(5-6-14(12)19)28-17-8-7-16-15(17)3-2-4-18(16)29-21(22,23)24/h2-6,10,12,17H,7-9,11H2,1H3
InChIKeyQHXIDCSVONJMTJ-UHFFFAOYSA-N
XLogP4.69
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[6-[[4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 77359769) is methyl 2-[6-[[4-(trifluoromethoxy)-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-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[6-[[4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)CC1COc2cc(OC3CCc4c(OC(F)(F)F)cccc43)ccc21.
What is the InChIKey of methyl 2-[6-[[4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is QHXIDCSVONJMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3O5/c1-26-20(25)9-12-11-27-19-10-13(5-6-14(12)19)28-17-8-7-16-15(17)3-2-4-18(16)29-21(22,23)24/h2-6,10,12,17H,7-9,11H2,1H3.
What are the key properties of methyl 2-[6-[[4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[6-[[4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 408.37 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[[4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 77359769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).