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

C27H19F4NO6 — CID 90175395

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

2-[6-[[(1R)-4-[2-cyano-4-(trifluoromethoxy)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 90175395) has the molecular formula C27H19F4NO6 and a molecular weight of 529.44 g/mol. Its IUPAC name is 2-[6-[[(1R)-4-[2-cyano-4-(trifluoromethoxy)phenoxy]-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-[2-cyano-4-(trifluoromethoxy)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• PubChem CID: 90175395
• Molecular Formula: C27H19F4NO6
• Molecular Weight: 529.44 g/mol
• Exact Mass: 529.11
• IUPAC Name: 2-[6-[[(1R)-4-[2-cyano-4-(trifluoromethoxy)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• SMILES: N#Cc1cc(OC(F)(F)F)ccc1Oc1ccc(F)c2c1CC[C@H]2Oc1ccc2c(c1)OCC2CC(=O)O
• InChI: InChI=1S/C27H19F4NO6/c28-20-5-8-22(37-21-6-2-17(9-14(21)12-32)38-27(29,30)31)19-4-7-23(26(19)20)36-16-1-3-18-15(10-25(33)34)13-35-24(18)11-16/h1-3,5-6,8-9,11,15,23H,4,7,10,13H2,(H,33,34)/t15?,23-/m1/s1
• InChIKey: ZUYFSAWKPAZUJJ-RYDFDWSBSA-N
• XLogP: 6.41
• TPSA: 98.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.44
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R)-4-[2-cyano-4-(trifluoromethoxy)phenoxy]-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-[2-cyano-4-(trifluoromethoxy)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 90175395) is 2-[6-[[(1R)-4-[2-cyano-4-(trifluoromethoxy)phenoxy]-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-[2-cyano-4-(trifluoromethoxy)phenoxy]-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-[2-cyano-4-(trifluoromethoxy)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is N#Cc1cc(OC(F)(F)F)ccc1Oc1ccc(F)c2c1CC[C@H]2Oc1ccc2c(c1)OCC2CC(=O)O.

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

The InChIKey is ZUYFSAWKPAZUJJ-RYDFDWSBSA-N. The full InChI is InChI=1S/C27H19F4NO6/c28-20-5-8-22(37-21-6-2-17(9-14(21)12-32)38-27(29,30)31)19-4-7-23(26(19)20)36-16-1-3-18-15(10-25(33)34)13-35-24(18)11-16/h1-3,5-6,8-9,11,15,23H,4,7,10,13H2,(H,33,34)/t15?,23-/m1/s1.

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

2-[6-[[(1R)-4-[2-cyano-4-(trifluoromethoxy)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 529.44 g/mol, XLogP of 6.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[(1R)-4-[2-cyano-4-(trifluoromethoxy)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 90175395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).