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

C33H37FO7 — CID 86722138

IUPACmethyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenoxy]-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(Oc5c(C)cc(OCCC(C)(C)O)cc5C)ccc(F)c43)ccc21
InChIInChI=1S/C33H37FO7/c1-19-14-23(38-13-12-33(3,4)36)15-20(2)32(19)41-27-11-9-26(34)31-25(27)8-10-28(31)40-22-6-7-24-21(16-30(35)37-5)18-39-29(24)17-22/h6-7,9,11,14-15,17,21,28,36H,8,10,12-13,16,18H2,1-5H3/t21-,28-/m1/s1
InChIKeyJCDRJKWBXKCPTA-LYZGTLIUSA-N
MW564.65 g/mol
LogP6.88
Rot. Bonds10

About methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenoxy]-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-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 86722138) has the molecular formula C33H37FO7 and a molecular weight of 564.65 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenoxy]-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-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID86722138
Molecular FormulaC33H37FO7
Molecular Weight564.65 g/mol
Exact Mass564.25
IUPAC Namemethyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenoxy]-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(Oc5c(C)cc(OCCC(C)(C)O)cc5C)ccc(F)c43)ccc21
InChIInChI=1S/C33H37FO7/c1-19-14-23(38-13-12-33(3,4)36)15-20(2)32(19)41-27-11-9-26(34)31-25(27)8-10-28(31)40-22-6-7-24-21(16-30(35)37-5)18-39-29(24)17-22/h6-7,9,11,14-15,17,21,28,36H,8,10,12-13,16,18H2,1-5H3/t21-,28-/m1/s1
InChIKeyJCDRJKWBXKCPTA-LYZGTLIUSA-N
XLogP6.88
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.65
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenoxy]-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-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenoxy]-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-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 86722138) is methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenoxy]-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-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenoxy]-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-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenoxy]-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(Oc5c(C)cc(OCCC(C)(C)O)cc5C)ccc(F)c43)ccc21.
What is the InChIKey of methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is JCDRJKWBXKCPTA-LYZGTLIUSA-N. The full InChI is InChI=1S/C33H37FO7/c1-19-14-23(38-13-12-33(3,4)36)15-20(2)32(19)41-27-11-9-26(34)31-25(27)8-10-28(31)40-22-6-7-24-21(16-30(35)37-5)18-39-29(24)17-22/h6-7,9,11,14-15,17,21,28,36H,8,10,12-13,16,18H2,1-5H3/t21-,28-/m1/s1.
What are the key properties of methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenoxy]-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-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 564.65 g/mol, XLogP of 6.88, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 86722138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).