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

C26H23FO6 — CID 86722076

IUPACmethyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4-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(Oc5ccc(O)cc5)ccc(F)c43)ccc21
InChIInChI=1S/C26H23FO6/c1-30-25(29)12-15-14-31-24-13-18(6-7-19(15)24)33-23-10-8-20-22(11-9-21(27)26(20)23)32-17-4-2-16(28)3-5-17/h2-7,9,11,13,15,23,28H,8,10,12,14H2,1H3/t15-,23-/m1/s1
InChIKeyZCRHFDUXHNWOSN-IQMFZBJNSA-N
MW450.46 g/mol
LogP5.43
Rot. Bonds6

About methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4-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-(4-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 86722076) has the molecular formula C26H23FO6 and a molecular weight of 450.46 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4-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-(4-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID86722076
Molecular FormulaC26H23FO6
Molecular Weight450.46 g/mol
Exact Mass450.15
IUPAC Namemethyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4-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(Oc5ccc(O)cc5)ccc(F)c43)ccc21
InChIInChI=1S/C26H23FO6/c1-30-25(29)12-15-14-31-24-13-18(6-7-19(15)24)33-23-10-8-20-22(11-9-21(27)26(20)23)32-17-4-2-16(28)3-5-17/h2-7,9,11,13,15,23,28H,8,10,12,14H2,1H3/t15-,23-/m1/s1
InChIKeyZCRHFDUXHNWOSN-IQMFZBJNSA-N
XLogP5.43
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.46
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4-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-(4-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-(4-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 86722076) is methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(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-[(3S)-6-[[(1R)-7-fluoro-4-(4-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-(4-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(Oc5ccc(O)cc5)ccc(F)c43)ccc21.
What is the InChIKey of methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is ZCRHFDUXHNWOSN-IQMFZBJNSA-N. The full InChI is InChI=1S/C26H23FO6/c1-30-25(29)12-15-14-31-24-13-18(6-7-19(15)24)33-23-10-8-20-22(11-9-21(27)26(20)23)32-17-4-2-16(28)3-5-17/h2-7,9,11,13,15,23,28H,8,10,12,14H2,1H3/t15-,23-/m1/s1.
What are the key properties of methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4-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-(4-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 450.46 g/mol, XLogP of 5.43, 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-(4-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 86722076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).