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

C35H36F4O7 — CID 121408092

IUPACmethyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-[(4-hydroxyoxan-4-yl)methoxy]-2,6-dimethylphenyl]-6-(trifluoromethyl)-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(-c5c(C)cc(OCC6(O)CCOCC6)cc5C)cc(C(F)(F)F)c(F)c43)ccc21
InChIInChI=1S/C35H36F4O7/c1-19-12-23(45-18-34(41)8-10-43-11-9-34)13-20(2)31(19)26-16-27(35(37,38)39)33(36)32-25(26)6-7-28(32)46-22-4-5-24-21(14-30(40)42-3)17-44-29(24)15-22/h4-5,12-13,15-16,21,28,41H,6-11,14,17-18H2,1-3H3/t21-,28-/m1/s1
InChIKeyJGPJPPOQLHEXMD-LYZGTLIUSA-N
MW644.66 g/mol
LogP7.15
Rot. Bonds8

About methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-[(4-hydroxyoxan-4-yl)methoxy]-2,6-dimethylphenyl]-6-(trifluoromethyl)-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-[(4-hydroxyoxan-4-yl)methoxy]-2,6-dimethylphenyl]-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 121408092) has the molecular formula C35H36F4O7 and a molecular weight of 644.66 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-[(4-hydroxyoxan-4-yl)methoxy]-2,6-dimethylphenyl]-6-(trifluoromethyl)-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-[(4-hydroxyoxan-4-yl)methoxy]-2,6-dimethylphenyl]-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID121408092
Molecular FormulaC35H36F4O7
Molecular Weight644.66 g/mol
Exact Mass644.24
IUPAC Namemethyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-[(4-hydroxyoxan-4-yl)methoxy]-2,6-dimethylphenyl]-6-(trifluoromethyl)-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(-c5c(C)cc(OCC6(O)CCOCC6)cc5C)cc(C(F)(F)F)c(F)c43)ccc21
InChIInChI=1S/C35H36F4O7/c1-19-12-23(45-18-34(41)8-10-43-11-9-34)13-20(2)31(19)26-16-27(35(37,38)39)33(36)32-25(26)6-7-28(32)46-22-4-5-24-21(14-30(40)42-3)17-44-29(24)15-22/h4-5,12-13,15-16,21,28,41H,6-11,14,17-18H2,1-3H3/t21-,28-/m1/s1
InChIKeyJGPJPPOQLHEXMD-LYZGTLIUSA-N
XLogP7.15
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.66
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

2-[(3S)-6-[[(1R)-7-fluoro-4-[4-[(4-hydroxyoxan-4-yl)methoxy]-2,6-dimethylphenyl]-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 121408184
methyl 2-[(3S)-6-[[(1R)-4-[4-[(4,4-difluoro-1-hydroxycyclohexyl)methoxy]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 121407940
methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(oxan-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 86697229
2-[6-[[4-[2,6-dimethyl-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-6,7-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 123858888
methyl 2-[6-[[4-[2,6-dimethyl-4-(1,3-oxazol-2-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 123736610
methyl 2-[(3S)-6-[[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 129391607
methyl 2-[6-[[4-[2,6-dimethyl-4-(1-methylimidazol-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 118864878
methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(1-methylimidazol-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 86697338
methyl 2-[6-[[(1R)-4-[2,6-dimethyl-4-[(1-methylsulfonylazetidin-3-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 118864899
methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(4-methylpyrimidin-2-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 86697316
(1S)-7-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-ol;7-fluoro-4-(trifluoromethyl)-2,3-dihydroinden-1-one;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 158535338
methyl 2-[6-[[7-fluoro-4-[4-(5-methoxy-2-pyridinyl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 118864877

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-[(4-hydroxyoxan-4-yl)methoxy]-2,6-dimethylphenyl]-6-(trifluoromethyl)-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-[(4-hydroxyoxan-4-yl)methoxy]-2,6-dimethylphenyl]-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 121408092) is methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-[(4-hydroxyoxan-4-yl)methoxy]-2,6-dimethylphenyl]-6-(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-[(3S)-6-[[(1R)-7-fluoro-4-[4-[(4-hydroxyoxan-4-yl)methoxy]-2,6-dimethylphenyl]-6-(trifluoromethyl)-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-[(4-hydroxyoxan-4-yl)methoxy]-2,6-dimethylphenyl]-6-(trifluoromethyl)-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(-c5c(C)cc(OCC6(O)CCOCC6)cc5C)cc(C(F)(F)F)c(F)c43)ccc21.
What is the InChIKey of methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-[(4-hydroxyoxan-4-yl)methoxy]-2,6-dimethylphenyl]-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is JGPJPPOQLHEXMD-LYZGTLIUSA-N. The full InChI is InChI=1S/C35H36F4O7/c1-19-12-23(45-18-34(41)8-10-43-11-9-34)13-20(2)31(19)26-16-27(35(37,38)39)33(36)32-25(26)6-7-28(32)46-22-4-5-24-21(14-30(40)42-3)17-44-29(24)15-22/h4-5,12-13,15-16,21,28,41H,6-11,14,17-18H2,1-3H3/t21-,28-/m1/s1.
What are the key properties of methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-[(4-hydroxyoxan-4-yl)methoxy]-2,6-dimethylphenyl]-6-(trifluoromethyl)-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-[(4-hydroxyoxan-4-yl)methoxy]-2,6-dimethylphenyl]-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 644.66 g/mol, XLogP of 7.15, 8 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-[(4-hydroxyoxan-4-yl)methoxy]-2,6-dimethylphenyl]-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 121408092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).