2-[6-[[7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C31H30F4O6 — CID 123651524

About 2-[6-[[7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[[7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 123651524) has the molecular formula C31H30F4O6 and a molecular weight of 574.57 g/mol. Its IUPAC name is 2-[6-[[7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)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-[[7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• PubChem CID: 123651524
• Molecular Formula: C31H30F4O6
• Molecular Weight: 574.57 g/mol
• Exact Mass: 574.20
• IUPAC Name: 2-[6-[[7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• SMILES: CC(C)(O)CCOc1ccc(-c2c(C(F)(F)F)cc(F)c3c2CCC3Oc2ccc3c(c2)OCC3CC(=O)O)cc1
• InChI: InChI=1S/C31H30F4O6/c1-30(2,38)11-12-39-19-5-3-17(4-6-19)28-22-9-10-25(29(22)24(32)15-23(28)31(33,34)35)41-20-7-8-21-18(13-27(36)37)16-40-26(21)14-20/h3-8,14-15,18,25,38H,9-13,16H2,1-2H3,(H,36,37)
• InChIKey: QZFAKVBCZCJDKS-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 85.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.57
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)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-[[7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 123651524) is 2-[6-[[7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)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-[[7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)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-[[7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is CC(C)(O)CCOc1ccc(-c2c(C(F)(F)F)cc(F)c3c2CCC3Oc2ccc3c(c2)OCC3CC(=O)O)cc1.

What is the InChIKey of 2-[6-[[7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The InChIKey is QZFAKVBCZCJDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F4O6/c1-30(2,38)11-12-39-19-5-3-17(4-6-19)28-22-9-10-25(29(22)24(32)15-23(28)31(33,34)35)41-20-7-8-21-18(13-27(36)37)16-40-26(21)14-20/h3-8,14-15,18,25,38H,9-13,16H2,1-2H3,(H,36,37).

What are the key properties of 2-[6-[[7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

2-[6-[[7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)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 574.57 g/mol, XLogP of 7.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)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 123651524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).