2-[2-[[2-methyl-7-[2-(2,2,2-trifluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid

C25H20F3NO4 — CID 163937169

About 2-[2-[[2-methyl-7-[2-(2,2,2-trifluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid

2-[2-[[2-methyl-7-[2-(2,2,2-trifluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (PubChem CID 163937169) has the molecular formula C25H20F3NO4 and a molecular weight of 455.43 g/mol. Its IUPAC name is 2-[2-[[2-methyl-7-[2-(2,2,2-trifluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-methyl-7-[2-(2,2,2-trifluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
• PubChem CID: 163937169
• Molecular Formula: C25H20F3NO4
• Molecular Weight: 455.43 g/mol
• Exact Mass: 455.13
• IUPAC Name: 2-[2-[[2-methyl-7-[2-(2,2,2-trifluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
• SMILES: Cc1cc2cc(COc3ccccc3CC(=O)O)cc(-c3ccnc(CC(F)(F)F)c3)c2o1
• InChI: InChI=1S/C25H20F3NO4/c1-15-8-19-9-16(14-32-22-5-3-2-4-18(22)12-23(30)31)10-21(24(19)33-15)17-6-7-29-20(11-17)13-25(26,27)28/h2-11H,12-14H2,1H3,(H,30,31)
• InChIKey: RNUZKMLHNUDYRC-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 72.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.43
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-methyl-7-[2-(2,2,2-trifluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?

The IUPAC name of 2-[2-[[2-methyl-7-[2-(2,2,2-trifluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (CID 163937169) is 2-[2-[[2-methyl-7-[2-(2,2,2-trifluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.

What is the SMILES notation for 2-[2-[[2-methyl-7-[2-(2,2,2-trifluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?

The canonical SMILES for 2-[2-[[2-methyl-7-[2-(2,2,2-trifluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is Cc1cc2cc(COc3ccccc3CC(=O)O)cc(-c3ccnc(CC(F)(F)F)c3)c2o1.

What is the InChIKey of 2-[2-[[2-methyl-7-[2-(2,2,2-trifluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?

The InChIKey is RNUZKMLHNUDYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3NO4/c1-15-8-19-9-16(14-32-22-5-3-2-4-18(22)12-23(30)31)10-21(24(19)33-15)17-6-7-29-20(11-17)13-25(26,27)28/h2-11H,12-14H2,1H3,(H,30,31).

What are the key properties of 2-[2-[[2-methyl-7-[2-(2,2,2-trifluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?

2-[2-[[2-methyl-7-[2-(2,2,2-trifluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid has a molecular weight of 455.43 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-methyl-7-[2-(2,2,2-trifluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 163937169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).