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

C33H35F3O6 — CID 123889139

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

2-[6-[[4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 123889139) has the molecular formula C33H35F3O6 and a molecular weight of 584.63 g/mol. Its IUPAC name is 2-[6-[[4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-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-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• PubChem CID: 123889139
• Molecular Formula: C33H35F3O6
• Molecular Weight: 584.63 g/mol
• Exact Mass: 584.24
• IUPAC Name: 2-[6-[[4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• SMILES: Cc1cc(OCCC(C)(C)O)cc(C)c1-c1c(C(F)(F)F)ccc2c1CCC2Oc1ccc2c(c1)OCC2CC(=O)O
• InChI: InChI=1S/C33H35F3O6/c1-18-13-22(40-12-11-32(3,4)39)14-19(2)30(18)31-25-8-10-27(24(25)7-9-26(31)33(34,35)36)42-21-5-6-23-20(15-29(37)38)17-41-28(23)16-21/h5-7,9,13-14,16,20,27,39H,8,10-12,15,17H2,1-4H3,(H,37,38)
• InChIKey: OKLPPMUXOCGRTB-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 85.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.63
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-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-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 123889139) is 2-[6-[[4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-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-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-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-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1cc(OCCC(C)(C)O)cc(C)c1-c1c(C(F)(F)F)ccc2c1CCC2Oc1ccc2c(c1)OCC2CC(=O)O.

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

The InChIKey is OKLPPMUXOCGRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3O6/c1-18-13-22(40-12-11-32(3,4)39)14-19(2)30(18)31-25-8-10-27(24(25)7-9-26(31)33(34,35)36)42-21-5-6-23-20(15-29(37)38)17-41-28(23)16-21/h5-7,9,13-14,16,20,27,39H,8,10-12,15,17H2,1-4H3,(H,37,38).

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

2-[6-[[4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 584.63 g/mol, XLogP of 7.55, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 123889139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).