methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(2-fluoro-5-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C26H22F2O6 — CID 86722149

IUPACmethyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(2-fluoro-5-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(Oc5cc(O)ccc5F)ccc(F)c43)ccc21
InChIInChI=1S/C26H22F2O6/c1-31-25(30)10-14-13-32-23-12-16(3-4-17(14)23)33-22-8-5-18-21(9-7-20(28)26(18)22)34-24-11-15(29)2-6-19(24)27/h2-4,6-7,9,11-12,14,22,29H,5,8,10,13H2,1H3/t14-,22-/m1/s1
InChIKeyCYWCUGGLBCXWDQ-JLCFBVMHSA-N
MW468.45 g/mol
LogP5.57
Rot. Bonds6

About methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(2-fluoro-5-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(2-fluoro-5-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 86722149) has the molecular formula C26H22F2O6 and a molecular weight of 468.45 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(2-fluoro-5-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(2-fluoro-5-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID86722149
Molecular FormulaC26H22F2O6
Molecular Weight468.45 g/mol
Exact Mass468.14
IUPAC Namemethyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(2-fluoro-5-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(Oc5cc(O)ccc5F)ccc(F)c43)ccc21
InChIInChI=1S/C26H22F2O6/c1-31-25(30)10-14-13-32-23-12-16(3-4-17(14)23)33-22-8-5-18-21(9-7-20(28)26(18)22)34-24-11-15(29)2-6-19(24)27/h2-4,6-7,9,11-12,14,22,29H,5,8,10,13H2,1H3/t14-,22-/m1/s1
InChIKeyCYWCUGGLBCXWDQ-JLCFBVMHSA-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-[(3S)-6-[[(1R)-7-fluoro-4-(2-fluoro-5-hydroxyphenoxy)-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-[(3S)-6-[[(1R)-7-fluoro-4-(2-fluoro-5-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(2-fluoro-5-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 86722149) is methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(2-fluoro-5-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-[(3S)-6-[[(1R)-7-fluoro-4-(2-fluoro-5-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(2-fluoro-5-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(Oc5cc(O)ccc5F)ccc(F)c43)ccc21.
What is the InChIKey of methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(2-fluoro-5-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is CYWCUGGLBCXWDQ-JLCFBVMHSA-N. The full InChI is InChI=1S/C26H22F2O6/c1-31-25(30)10-14-13-32-23-12-16(3-4-17(14)23)33-22-8-5-18-21(9-7-20(28)26(18)22)34-24-11-15(29)2-6-19(24)27/h2-4,6-7,9,11-12,14,22,29H,5,8,10,13H2,1H3/t14-,22-/m1/s1.
What are the key properties of methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(2-fluoro-5-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(2-fluoro-5-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-[(3S)-6-[[(1R)-7-fluoro-4-(2-fluoro-5-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 86722149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).