methyl 2-[(3S)-6-[[(1R)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;(1S)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-ol;4-(trifluoromethoxy)-2,3-dihydroinden-1-one

C41H35F9O9 — CID 157161762

IUPACmethyl 2-[(3S)-6-[[(1R)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;(1S)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-ol;4-(trifluoromethoxy)-2,3-dihydroinden-1-one
SMILESCOC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(OC(F)(F)F)cccc43)ccc21.O=C1CCc2c(OC(F)(F)F)cccc21.O[C@H]1CCc2c(OC(F)(F)F)cccc21
InChIInChI=1S/C21H19F3O5.C10H9F3O2.C10H7F3O2/c1-26-20(25)9-12-11-27-19-10-13(5-6-14(12)19)28-17-8-7-16-15(17)3-2-4-18(16)29-21(22,23)24;2*11-10(12,13)15-9-3-1-2-6-7(9)4-5-8(6)14/h2-6,10,12,17H,7-9,11H2,1H3;1-3,8,14H,4-5H2;1-3H,4-5H2/t12-,17-;8-;/m10./s1
InChIKeyAMLOPNLNEPVDMC-YOQBGHRASA-N
MW842.70 g/mol
LogP9.97
Rot. Bonds7

About methyl 2-[(3S)-6-[[(1R)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;(1S)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-ol;4-(trifluoromethoxy)-2,3-dihydroinden-1-one

methyl 2-[(3S)-6-[[(1R)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;(1S)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-ol;4-(trifluoromethoxy)-2,3-dihydroinden-1-one (PubChem CID 157161762) has the molecular formula C41H35F9O9 and a molecular weight of 842.70 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[(1R)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;(1S)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-ol;4-(trifluoromethoxy)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Namemethyl 2-[(3S)-6-[[(1R)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;(1S)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-ol;4-(trifluoromethoxy)-2,3-dihydroinden-1-one
PubChem CID157161762
Molecular FormulaC41H35F9O9
Molecular Weight842.70 g/mol
Exact Mass842.21
IUPAC Namemethyl 2-[(3S)-6-[[(1R)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;(1S)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-ol;4-(trifluoromethoxy)-2,3-dihydroinden-1-one
SMILESCOC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(OC(F)(F)F)cccc43)ccc21.O=C1CCc2c(OC(F)(F)F)cccc21.O[C@H]1CCc2c(OC(F)(F)F)cccc21
InChIInChI=1S/C21H19F3O5.C10H9F3O2.C10H7F3O2/c1-26-20(25)9-12-11-27-19-10-13(5-6-14(12)19)28-17-8-7-16-15(17)3-2-4-18(16)29-21(22,23)24;2*11-10(12,13)15-9-3-1-2-6-7(9)4-5-8(6)14/h2-6,10,12,17H,7-9,11H2,1H3;1-3,8,14H,4-5H2;1-3H,4-5H2/t12-,17-;8-;/m10./s1
InChIKeyAMLOPNLNEPVDMC-YOQBGHRASA-N
XLogP9.97
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.70
LogP ≤ 59.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[(3S)-6-[[(1R)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;(1S)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-ol;4-(trifluoromethoxy)-2,3-dihydroinden-1-one with MolForge

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Related Compounds

2-((S)-6-((R)-7-Fluoro-4-(4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yloxy)-2,3-dihydrobenzofuran-3-yl)acetic acid
CID 71738995
2-[(3R)-6-[[(1S)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 168285919
[(S)-6-{(R)-7-Fluoro-4-[4-(3-hydroxy-3-methyl-butoxy)-phenoxy]-indan-1-yloxy}-2,3-dihydro-benzofuran-3-yl]-acetic acid
CID 74763832
{(S)-6-[(R)-4-(2,3-Dihydro-benzofuran-5-yloxy)-7-fluoro-indan-1-yloxy]-2,3-dihydro-benzofuran-3-yl}-acetic acid
CID 76282609
{(S)-6-[(R)-7-Fluoro-4-(4-hydroxy-phenoxy)-indan-1-yloxy]-2,3-dihydro-benzofuran-3-yl}-acetic acid methyl ester
CID 86722076
((S)-6-{(R)-7-Fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenoxy]-indan-1-yloxy}-2,3-dihydrobenzofuran-3-yl)-acetic acid methyl ester
CID 86722138
((S)-6-{(R)-7-Fluoro-4-[2-fluoro-5-(3-hydroxy-3-methylbutoxy)phenoxy]-indan-1-yloxy}-2,3-dihydrobenzofuran-3-yl)-acetic acid
CID 86722187
((S)-6-{(R)-7-Fluoro-4-[2-fluoro-5-(tetrahydro-2H-pyran-4-yloxy)phenoxy]-indan-1-yloxy}-2,3-dihydrobenzofuran-3-yl)-acetic acid
CID 86722188
((S)-6-{(R)-7-Fluoro-4-[2-fluoro-4-(tetrahydro-2H-pyran-4-yloxy)phenoxy]-indan-1-yloxy}-2,3-dihydrobenzofuran-3-yl)-acetic acid
CID 86722193
((S)-6-{(R)-7-Fluoro-4-[2-fluoro-4-(3-hydroxy-3-methylbutoxy)phenoxy]-indan-1-yloxy}-2,3-dihydrobenzofuran-3-yl)-acetic acid
CID 86722194
((S)-6-{(R)-7-Fluoro-4-[4-(4-hydroxy-4-methylpentyl)phenoxy]-indan-1-yloxy}-2,3-dihydrobenzofuran-3-yl)-acetic acid
CID 90199624
[(S)-6-((R)-7-Fluoro-4-{4-[(tetrahydro-2H-pyran-4-yl)methyl]phenoxy}-indan-1-yloxy)-2,3-dihydrobenzofuran-3-yl]-acetic acid
CID 90199665

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-6-[[(1R)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;(1S)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-ol;4-(trifluoromethoxy)-2,3-dihydroinden-1-one?
The IUPAC name of methyl 2-[(3S)-6-[[(1R)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;(1S)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-ol;4-(trifluoromethoxy)-2,3-dihydroinden-1-one (CID 157161762) is methyl 2-[(3S)-6-[[(1R)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;(1S)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-ol;4-(trifluoromethoxy)-2,3-dihydroinden-1-one.
What is the SMILES notation for methyl 2-[(3S)-6-[[(1R)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;(1S)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-ol;4-(trifluoromethoxy)-2,3-dihydroinden-1-one?
The canonical SMILES for methyl 2-[(3S)-6-[[(1R)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;(1S)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-ol;4-(trifluoromethoxy)-2,3-dihydroinden-1-one is COC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(OC(F)(F)F)cccc43)ccc21.O=C1CCc2c(OC(F)(F)F)cccc21.O[C@H]1CCc2c(OC(F)(F)F)cccc21.
What is the InChIKey of methyl 2-[(3S)-6-[[(1R)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;(1S)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-ol;4-(trifluoromethoxy)-2,3-dihydroinden-1-one?
The InChIKey is AMLOPNLNEPVDMC-YOQBGHRASA-N. The full InChI is InChI=1S/C21H19F3O5.C10H9F3O2.C10H7F3O2/c1-26-20(25)9-12-11-27-19-10-13(5-6-14(12)19)28-17-8-7-16-15(17)3-2-4-18(16)29-21(22,23)24;2*11-10(12,13)15-9-3-1-2-6-7(9)4-5-8(6)14/h2-6,10,12,17H,7-9,11H2,1H3;1-3,8,14H,4-5H2;1-3H,4-5H2/t12-,17-;8-;/m10./s1.
What are the key properties of methyl 2-[(3S)-6-[[(1R)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;(1S)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-ol;4-(trifluoromethoxy)-2,3-dihydroinden-1-one?
methyl 2-[(3S)-6-[[(1R)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;(1S)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-ol;4-(trifluoromethoxy)-2,3-dihydroinden-1-one has a molecular weight of 842.70 g/mol, XLogP of 9.97, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-6-[[(1R)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;(1S)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-ol;4-(trifluoromethoxy)-2,3-dihydroinden-1-one is sourced from PubChem (CID 157161762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).