methyl 2-[6-[[(1R)-7-fluoro-4-(2-fluoro-4-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C26H22F2O6 — CID 90199239

IUPACmethyl 2-[6-[[(1R)-7-fluoro-4-(2-fluoro-4-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)CC1COc2cc(O[C@@H]3CCc4c(Oc5ccc(O)cc5F)ccc(F)c43)ccc21
InChIInChI=1S/C26H22F2O6/c1-31-25(30)10-14-13-32-24-12-16(3-4-17(14)24)33-23-8-5-18-21(9-6-19(27)26(18)23)34-22-7-2-15(29)11-20(22)28/h2-4,6-7,9,11-12,14,23,29H,5,8,10,13H2,1H3/t14?,23-/m1/s1
InChIKeyGXKGVFXWODQPKA-NLPMCADVSA-N
MW468.45 g/mol
LogP5.57
Rot. Bonds6

About methyl 2-[6-[[(1R)-7-fluoro-4-(2-fluoro-4-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[6-[[(1R)-7-fluoro-4-(2-fluoro-4-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 90199239) has the molecular formula C26H22F2O6 and a molecular weight of 468.45 g/mol. Its IUPAC name is methyl 2-[6-[[(1R)-7-fluoro-4-(2-fluoro-4-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[[(1R)-7-fluoro-4-(2-fluoro-4-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID90199239
Molecular FormulaC26H22F2O6
Molecular Weight468.45 g/mol
Exact Mass468.14
IUPAC Namemethyl 2-[6-[[(1R)-7-fluoro-4-(2-fluoro-4-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)CC1COc2cc(O[C@@H]3CCc4c(Oc5ccc(O)cc5F)ccc(F)c43)ccc21
InChIInChI=1S/C26H22F2O6/c1-31-25(30)10-14-13-32-24-12-16(3-4-17(14)24)33-23-8-5-18-21(9-6-19(27)26(18)23)34-22-7-2-15(29)11-20(22)28/h2-4,6-7,9,11-12,14,23,29H,5,8,10,13H2,1H3/t14?,23-/m1/s1
InChIKeyGXKGVFXWODQPKA-NLPMCADVSA-N
XLogP5.57
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.45
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[6-[[(1R)-7-fluoro-4-(2-fluoro-4-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[(1R)-7-fluoro-4-(2-fluoro-4-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[6-[[(1R)-7-fluoro-4-(2-fluoro-4-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 90199239) is methyl 2-[6-[[(1R)-7-fluoro-4-(2-fluoro-4-hydroxyphenoxy)-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-[[(1R)-7-fluoro-4-(2-fluoro-4-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[6-[[(1R)-7-fluoro-4-(2-fluoro-4-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)CC1COc2cc(O[C@@H]3CCc4c(Oc5ccc(O)cc5F)ccc(F)c43)ccc21.
What is the InChIKey of methyl 2-[6-[[(1R)-7-fluoro-4-(2-fluoro-4-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is GXKGVFXWODQPKA-NLPMCADVSA-N. The full InChI is InChI=1S/C26H22F2O6/c1-31-25(30)10-14-13-32-24-12-16(3-4-17(14)24)33-23-8-5-18-21(9-6-19(27)26(18)23)34-22-7-2-15(29)11-20(22)28/h2-4,6-7,9,11-12,14,23,29H,5,8,10,13H2,1H3/t14?,23-/m1/s1.
What are the key properties of methyl 2-[6-[[(1R)-7-fluoro-4-(2-fluoro-4-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[6-[[(1R)-7-fluoro-4-(2-fluoro-4-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 468.45 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[[(1R)-7-fluoro-4-(2-fluoro-4-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 90199239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).