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

C22H21F3O4 — CID 71076156

IUPACmethyl 2-[4-methyl-6-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)CC1COc2cc(OC3CCc4c3cccc4C(F)(F)F)cc(C)c21
InChIInChI=1S/C22H21F3O4/c1-12-8-14(10-19-21(12)13(11-28-19)9-20(26)27-2)29-18-7-6-15-16(18)4-3-5-17(15)22(23,24)25/h3-5,8,10,13,18H,6-7,9,11H2,1-2H3
InChIKeyYIUOCQPOZMVXRX-UHFFFAOYSA-N
MW406.40 g/mol
LogP5.12
Rot. Bonds4

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

methyl 2-[4-methyl-6-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 71076156) has the molecular formula C22H21F3O4 and a molecular weight of 406.40 g/mol. Its IUPAC name is methyl 2-[4-methyl-6-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-methyl-6-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID71076156
Molecular FormulaC22H21F3O4
Molecular Weight406.40 g/mol
Exact Mass406.14
IUPAC Namemethyl 2-[4-methyl-6-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)CC1COc2cc(OC3CCc4c3cccc4C(F)(F)F)cc(C)c21
InChIInChI=1S/C22H21F3O4/c1-12-8-14(10-19-21(12)13(11-28-19)9-20(26)27-2)29-18-7-6-15-16(18)4-3-5-17(15)22(23,24)25/h3-5,8,10,13,18H,6-7,9,11H2,1-2H3
InChIKeyYIUOCQPOZMVXRX-UHFFFAOYSA-N
XLogP5.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.40
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-methyl-6-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[4-methyl-6-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 71076156) is methyl 2-[4-methyl-6-[[4-(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-[4-methyl-6-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[4-methyl-6-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)CC1COc2cc(OC3CCc4c3cccc4C(F)(F)F)cc(C)c21.
What is the InChIKey of methyl 2-[4-methyl-6-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is YIUOCQPOZMVXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3O4/c1-12-8-14(10-19-21(12)13(11-28-19)9-20(26)27-2)29-18-7-6-15-16(18)4-3-5-17(15)22(23,24)25/h3-5,8,10,13,18H,6-7,9,11H2,1-2H3.
What are the key properties of methyl 2-[4-methyl-6-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[4-methyl-6-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 406.40 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-methyl-6-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 71076156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).