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

C31H30F4O7 — CID 121408133

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

2-[(3S)-6-[[(1R)-4-[4-[(2R)-2,3-dihydroxy-3-methylbutoxy]phenyl]-7-fluoro-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 121408133) has the molecular formula C31H30F4O7 and a molecular weight of 590.57 g/mol. Its IUPAC name is 2-[(3S)-6-[[(1R)-4-[4-[(2R)-2,3-dihydroxy-3-methylbutoxy]phenyl]-7-fluoro-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S)-6-[[(1R)-4-[4-[(2R)-2,3-dihydroxy-3-methylbutoxy]phenyl]-7-fluoro-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• PubChem CID: 121408133
• Molecular Formula: C31H30F4O7
• Molecular Weight: 590.57 g/mol
• Exact Mass: 590.19
• IUPAC Name: 2-[(3S)-6-[[(1R)-4-[4-[(2R)-2,3-dihydroxy-3-methylbutoxy]phenyl]-7-fluoro-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• SMILES: CC(C)(O)[C@H](O)COc1ccc(-c2c(C(F)(F)F)cc(F)c3c2CC[C@H]3Oc2ccc3c(c2)OC[C@H]3CC(=O)O)cc1
• InChI: InChI=1S/C31H30F4O7/c1-30(2,39)26(36)15-40-18-5-3-16(4-6-18)28-21-9-10-24(29(21)23(32)13-22(28)31(33,34)35)42-19-7-8-20-17(11-27(37)38)14-41-25(20)12-19/h3-8,12-13,17,24,26,36,39H,9-11,14-15H2,1-2H3,(H,37,38)/t17-,24-,26-/m1/s1
• InChIKey: SACPUFSESFEULA-KAGVRGLPSA-N
• XLogP: 6.04
• TPSA: 105.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.57
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(3S)-6-[[(1R)-4-[4-[(2R)-2,3-dihydroxy-3-methylbutoxy]phenyl]-7-fluoro-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 121408133) is 2-[(3S)-6-[[(1R)-4-[4-[(2R)-2,3-dihydroxy-3-methylbutoxy]phenyl]-7-fluoro-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-[(3S)-6-[[(1R)-4-[4-[(2R)-2,3-dihydroxy-3-methylbutoxy]phenyl]-7-fluoro-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The canonical SMILES for 2-[(3S)-6-[[(1R)-4-[4-[(2R)-2,3-dihydroxy-3-methylbutoxy]phenyl]-7-fluoro-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is CC(C)(O)[C@H](O)COc1ccc(-c2c(C(F)(F)F)cc(F)c3c2CC[C@H]3Oc2ccc3c(c2)OC[C@H]3CC(=O)O)cc1.

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

The InChIKey is SACPUFSESFEULA-KAGVRGLPSA-N. The full InChI is InChI=1S/C31H30F4O7/c1-30(2,39)26(36)15-40-18-5-3-16(4-6-18)28-21-9-10-24(29(21)23(32)13-22(28)31(33,34)35)42-19-7-8-20-17(11-27(37)38)14-41-25(20)12-19/h3-8,12-13,17,24,26,36,39H,9-11,14-15H2,1-2H3,(H,37,38)/t17-,24-,26-/m1/s1.

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

2-[(3S)-6-[[(1R)-4-[4-[(2R)-2,3-dihydroxy-3-methylbutoxy]phenyl]-7-fluoro-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 590.57 g/mol, XLogP of 6.04, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-6-[[(1R)-4-[4-[(2R)-2,3-dihydroxy-3-methylbutoxy]phenyl]-7-fluoro-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 121408133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).