methyl 2-[(3S)-6-[[(1R)-4-[3,5-difluoro-4-[(3S)-oxolan-3-yl]oxyphenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C31H27F5O6 — CID 121408115

About methyl 2-[(3S)-6-[[(1R)-4-[3,5-difluoro-4-[(3S)-oxolan-3-yl]oxyphenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[(3S)-6-[[(1R)-4-[3,5-difluoro-4-[(3S)-oxolan-3-yl]oxyphenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 121408115) has the molecular formula C31H27F5O6 and a molecular weight of 590.54 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[(1R)-4-[3,5-difluoro-4-[(3S)-oxolan-3-yl]oxyphenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(3S)-6-[[(1R)-4-[3,5-difluoro-4-[(3S)-oxolan-3-yl]oxyphenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• PubChem CID: 121408115
• Molecular Formula: C31H27F5O6
• Molecular Weight: 590.54 g/mol
• Exact Mass: 590.17
• IUPAC Name: methyl 2-[(3S)-6-[[(1R)-4-[3,5-difluoro-4-[(3S)-oxolan-3-yl]oxyphenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• SMILES: COC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c3ccc(C(F)(F)F)c4-c3cc(F)c(O[C@H]4CCOC4)c(F)c3)ccc21
• InChI: InChI=1S/C31H27F5O6/c1-38-28(37)12-17-14-40-27-13-18(2-3-20(17)27)41-26-7-5-22-21(26)4-6-23(31(34,35)36)29(22)16-10-24(32)30(25(33)11-16)42-19-8-9-39-15-19/h2-4,6,10-11,13,17,19,26H,5,7-9,12,14-15H2,1H3/t17-,19+,26-/m1/s1
• InChIKey: ROCYKZSGNKJCMS-QKSGUBBWSA-N
• XLogP: 6.92
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.54
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-6-[[(1R)-4-[3,5-difluoro-4-[(3S)-oxolan-3-yl]oxyphenyl]-5-(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-[3,5-difluoro-4-[(3S)-oxolan-3-yl]oxyphenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 121408115) is methyl 2-[(3S)-6-[[(1R)-4-[3,5-difluoro-4-[(3S)-oxolan-3-yl]oxyphenyl]-5-(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-[3,5-difluoro-4-[(3S)-oxolan-3-yl]oxyphenyl]-5-(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-[3,5-difluoro-4-[(3S)-oxolan-3-yl]oxyphenyl]-5-(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]3CCc4c3ccc(C(F)(F)F)c4-c3cc(F)c(O[C@H]4CCOC4)c(F)c3)ccc21.

What is the InChIKey of methyl 2-[(3S)-6-[[(1R)-4-[3,5-difluoro-4-[(3S)-oxolan-3-yl]oxyphenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The InChIKey is ROCYKZSGNKJCMS-QKSGUBBWSA-N. The full InChI is InChI=1S/C31H27F5O6/c1-38-28(37)12-17-14-40-27-13-18(2-3-20(17)27)41-26-7-5-22-21(26)4-6-23(31(34,35)36)29(22)16-10-24(32)30(25(33)11-16)42-19-8-9-39-15-19/h2-4,6,10-11,13,17,19,26H,5,7-9,12,14-15H2,1H3/t17-,19+,26-/m1/s1.

What are the key properties of methyl 2-[(3S)-6-[[(1R)-4-[3,5-difluoro-4-[(3S)-oxolan-3-yl]oxyphenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

methyl 2-[(3S)-6-[[(1R)-4-[3,5-difluoro-4-[(3S)-oxolan-3-yl]oxyphenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 590.54 g/mol, XLogP of 6.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3S)-6-[[(1R)-4-[3,5-difluoro-4-[(3S)-oxolan-3-yl]oxyphenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 121408115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).