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

C21H18F4O4 — CID 67811718

IUPACmethyl 2-[(3S)-6-[[(1R)-7-fluoro-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]3CCc4c(C(F)(F)F)ccc(F)c43)ccc21
InChIInChI=1S/C21H18F4O4/c1-27-19(26)8-11-10-28-18-9-12(2-3-13(11)18)29-17-7-4-14-15(21(23,24)25)5-6-16(22)20(14)17/h2-3,5-6,9,11,17H,4,7-8,10H2,1H3/t11-,17-/m1/s1
InChIKeySSKAGAMLPGIWSJ-PIGZYNQJSA-N
MW410.36 g/mol
LogP4.95
Rot. Bonds4

About 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

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 (PubChem CID 67811718) has the molecular formula C21H18F4O4 and a molecular weight of 410.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID67811718
Molecular FormulaC21H18F4O4
Molecular Weight410.36 g/mol
Exact Mass410.11
IUPAC Namemethyl 2-[(3S)-6-[[(1R)-7-fluoro-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]3CCc4c(C(F)(F)F)ccc(F)c43)ccc21
InChIInChI=1S/C21H18F4O4/c1-27-19(26)8-11-10-28-18-9-12(2-3-13(11)18)29-17-7-4-14-15(21(23,24)25)5-6-16(22)20(14)17/h2-3,5-6,9,11,17H,4,7-8,10H2,1H3/t11-,17-/m1/s1
InChIKeySSKAGAMLPGIWSJ-PIGZYNQJSA-N
XLogP4.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.36
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 67811718) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(C(F)(F)F)ccc(F)c43)ccc21.
What is the InChIKey of 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?
The InChIKey is SSKAGAMLPGIWSJ-PIGZYNQJSA-N. The full InChI is InChI=1S/C21H18F4O4/c1-27-19(26)8-11-10-28-18-9-12(2-3-13(11)18)29-17-7-4-14-15(21(23,24)25)5-6-16(22)20(14)17/h2-3,5-6,9,11,17H,4,7-8,10H2,1H3/t11-,17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 410.36 g/mol, XLogP of 4.95, 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)-7-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 67811718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).