2-[6-[[(1R)-4-(1,3-benzoxazol-2-yloxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C26H20FNO6 — CID 90175422

About 2-[6-[[(1R)-4-(1,3-benzoxazol-2-yloxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[[(1R)-4-(1,3-benzoxazol-2-yloxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 90175422) has the molecular formula C26H20FNO6 and a molecular weight of 461.45 g/mol. Its IUPAC name is 2-[6-[[(1R)-4-(1,3-benzoxazol-2-yloxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[[(1R)-4-(1,3-benzoxazol-2-yloxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• PubChem CID: 90175422
• Molecular Formula: C26H20FNO6
• Molecular Weight: 461.45 g/mol
• Exact Mass: 461.13
• IUPAC Name: 2-[6-[[(1R)-4-(1,3-benzoxazol-2-yloxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• SMILES: O=C(O)CC1COc2cc(O[C@@H]3CCc4c(Oc5nc6ccccc6o5)ccc(F)c43)ccc21
• InChI: InChI=1S/C26H20FNO6/c27-18-8-10-20(33-26-28-19-3-1-2-4-21(19)34-26)17-7-9-22(25(17)18)32-15-5-6-16-14(11-24(29)30)13-31-23(16)12-15/h1-6,8,10,12,14,22H,7,9,11,13H2,(H,29,30)/t14?,22-/m1/s1
• InChIKey: QUPISSGCZIWGCL-PSRIUPCASA-N
• XLogP: 5.78
• TPSA: 91.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.45
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R)-4-(1,3-benzoxazol-2-yloxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The IUPAC name of 2-[6-[[(1R)-4-(1,3-benzoxazol-2-yloxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 90175422) is 2-[6-[[(1R)-4-(1,3-benzoxazol-2-yloxy)-7-fluoro-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-[[(1R)-4-(1,3-benzoxazol-2-yloxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The canonical SMILES for 2-[6-[[(1R)-4-(1,3-benzoxazol-2-yloxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is O=C(O)CC1COc2cc(O[C@@H]3CCc4c(Oc5nc6ccccc6o5)ccc(F)c43)ccc21.

What is the InChIKey of 2-[6-[[(1R)-4-(1,3-benzoxazol-2-yloxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The InChIKey is QUPISSGCZIWGCL-PSRIUPCASA-N. The full InChI is InChI=1S/C26H20FNO6/c27-18-8-10-20(33-26-28-19-3-1-2-4-21(19)34-26)17-7-9-22(25(17)18)32-15-5-6-16-14(11-24(29)30)13-31-23(16)12-15/h1-6,8,10,12,14,22H,7,9,11,13H2,(H,29,30)/t14?,22-/m1/s1.

What are the key properties of 2-[6-[[(1R)-4-(1,3-benzoxazol-2-yloxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

2-[6-[[(1R)-4-(1,3-benzoxazol-2-yloxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 461.45 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[(1R)-4-(1,3-benzoxazol-2-yloxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 90175422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).