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

C21H19F3O4 — CID 129391607

IUPACmethyl 2-[(3S)-6-[[(1R)-4-(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]3CCc4c3cccc4C(F)(F)F)ccc21
InChIInChI=1S/C21H19F3O4/c1-26-20(25)9-12-11-27-19-10-13(5-6-14(12)19)28-18-8-7-15-16(18)3-2-4-17(15)21(22,23)24/h2-6,10,12,18H,7-9,11H2,1H3/t12-,18-/m1/s1
InChIKeySQBMIZXNWXOQHS-KZULUSFZSA-N
MW392.37 g/mol
LogP4.81
Rot. Bonds4

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

methyl 2-[(3S)-6-[[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 129391607) has the molecular formula C21H19F3O4 and a molecular weight of 392.37 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[(1R)-4-(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)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID129391607
Molecular FormulaC21H19F3O4
Molecular Weight392.37 g/mol
Exact Mass392.12
IUPAC Namemethyl 2-[(3S)-6-[[(1R)-4-(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]3CCc4c3cccc4C(F)(F)F)ccc21
InChIInChI=1S/C21H19F3O4/c1-26-20(25)9-12-11-27-19-10-13(5-6-14(12)19)28-18-8-7-15-16(18)3-2-4-17(15)21(22,23)24/h2-6,10,12,18H,7-9,11H2,1H3/t12-,18-/m1/s1
InChIKeySQBMIZXNWXOQHS-KZULUSFZSA-N
XLogP4.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

methyl 2-[(3S)-6-[[(1R)-4-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;(1S)-4-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-inden-1-ol
CID 157183828
methyl 2-[4-methyl-6-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 71076156
methyl 2-[(3S)-6-[[4-(2-cyanopropan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 67813617
methyl 2-[6-[[4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 77359769
methyl 2-[(3S)-6-[[(1R)-4-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 86674163
methyl 2-[6-[[(1R)-4-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 67812846
methyl 2-[(3S)-6-[[(1R)-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 67950957
methyl 2-[6-[[(1R)-4-(2,2-dimethylpropyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 67812817
methyl 2-[(3S)-6-[[(1R)-4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 90313876
methyl 2-[6-[[4-[(2-cyanophenyl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 123838826
2-[6-[[4-(1,1-difluoro-2-methoxy-2-methylpropyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 77436824
methyl 2-[(3S)-6-[[(1R)-4-[(2,6-dimethylmorpholin-4-yl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 90313908

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-6-[[(1R)-4-(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)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 129391607) is methyl 2-[(3S)-6-[[(1R)-4-(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)-4-(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)-4-(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]3CCc4c3cccc4C(F)(F)F)ccc21.
What is the InChIKey of methyl 2-[(3S)-6-[[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is SQBMIZXNWXOQHS-KZULUSFZSA-N. The full InChI is InChI=1S/C21H19F3O4/c1-26-20(25)9-12-11-27-19-10-13(5-6-14(12)19)28-18-8-7-15-16(18)3-2-4-17(15)21(22,23)24/h2-6,10,12,18H,7-9,11H2,1H3/t12-,18-/m1/s1.
What are the key properties of methyl 2-[(3S)-6-[[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[(3S)-6-[[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 392.37 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-6-[[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 129391607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).