2-[6-[[4-[2-fluoro-4-[(4-hydroxythian-4-yl)methoxy]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C32H30F4O6S — CID 123457130

About 2-[6-[[4-[2-fluoro-4-[(4-hydroxythian-4-yl)methoxy]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[[4-[2-fluoro-4-[(4-hydroxythian-4-yl)methoxy]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 123457130) has the molecular formula C32H30F4O6S and a molecular weight of 618.65 g/mol. Its IUPAC name is 2-[6-[[4-[2-fluoro-4-[(4-hydroxythian-4-yl)methoxy]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[[4-[2-fluoro-4-[(4-hydroxythian-4-yl)methoxy]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• PubChem CID: 123457130
• Molecular Formula: C32H30F4O6S
• Molecular Weight: 618.65 g/mol
• Exact Mass: 618.17
• IUPAC Name: 2-[6-[[4-[2-fluoro-4-[(4-hydroxythian-4-yl)methoxy]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• SMILES: O=C(O)CC1COc2cc(OC3CCc4c3ccc(C(F)(F)F)c4-c3ccc(OCC4(O)CCSCC4)cc3F)ccc21
• InChI: InChI=1S/C32H30F4O6S/c33-26-14-19(41-17-31(39)9-11-43-12-10-31)1-4-24(26)30-23-6-8-27(22(23)5-7-25(30)32(34,35)36)42-20-2-3-21-18(13-29(37)38)16-40-28(21)15-20/h1-5,7,14-15,18,27,39H,6,8-13,16-17H2,(H,37,38)
• InChIKey: AJYSUELQDFYBOP-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 85.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.65
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-[2-fluoro-4-[(4-hydroxythian-4-yl)methoxy]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The IUPAC name of 2-[6-[[4-[2-fluoro-4-[(4-hydroxythian-4-yl)methoxy]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 123457130) is 2-[6-[[4-[2-fluoro-4-[(4-hydroxythian-4-yl)methoxy]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

What is the SMILES notation for 2-[6-[[4-[2-fluoro-4-[(4-hydroxythian-4-yl)methoxy]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The canonical SMILES for 2-[6-[[4-[2-fluoro-4-[(4-hydroxythian-4-yl)methoxy]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is O=C(O)CC1COc2cc(OC3CCc4c3ccc(C(F)(F)F)c4-c3ccc(OCC4(O)CCSCC4)cc3F)ccc21.

What is the InChIKey of 2-[6-[[4-[2-fluoro-4-[(4-hydroxythian-4-yl)methoxy]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The InChIKey is AJYSUELQDFYBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F4O6S/c33-26-14-19(41-17-31(39)9-11-43-12-10-31)1-4-24(26)30-23-6-8-27(22(23)5-7-25(30)32(34,35)36)42-20-2-3-21-18(13-29(37)38)16-40-28(21)15-20/h1-5,7,14-15,18,27,39H,6,8-13,16-17H2,(H,37,38).

What are the key properties of 2-[6-[[4-[2-fluoro-4-[(4-hydroxythian-4-yl)methoxy]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

2-[6-[[4-[2-fluoro-4-[(4-hydroxythian-4-yl)methoxy]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 618.65 g/mol, XLogP of 7.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[4-[2-fluoro-4-[(4-hydroxythian-4-yl)methoxy]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 123457130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).