2-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoic acid

C22H22ClF3O4 — CID 154486373

About 2-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoic acid

2-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoic acid (PubChem CID 154486373) has the molecular formula C22H22ClF3O4 and a molecular weight of 442.86 g/mol. Its IUPAC name is 2-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoic acid
• PubChem CID: 154486373
• Molecular Formula: C22H22ClF3O4
• Molecular Weight: 442.86 g/mol
• Exact Mass: 442.12
• IUPAC Name: 2-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoic acid
• SMILES: CC1(C)Cc2cc(Cl)cc(COc3ccc(C(C)(C)C(=O)O)cc3C(F)(F)F)c2O1
• InChI: InChI=1S/C22H22ClF3O4/c1-20(2)10-12-7-15(23)8-13(18(12)30-20)11-29-17-6-5-14(21(3,4)19(27)28)9-16(17)22(24,25)26/h5-9H,10-11H2,1-4H3,(H,27,28)
• InChIKey: YKARTNBUVJNLNR-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.86
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoic acid?

The IUPAC name of 2-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoic acid (CID 154486373) is 2-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoic acid?

The canonical SMILES for 2-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoic acid is CC1(C)Cc2cc(Cl)cc(COc3ccc(C(C)(C)C(=O)O)cc3C(F)(F)F)c2O1.

What is the InChIKey of 2-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoic acid?

The InChIKey is YKARTNBUVJNLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3O4/c1-20(2)10-12-7-15(23)8-13(18(12)30-20)11-29-17-6-5-14(21(3,4)19(27)28)9-16(17)22(24,25)26/h5-9H,10-11H2,1-4H3,(H,27,28).

What are the key properties of 2-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoic acid?

2-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoic acid has a molecular weight of 442.86 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 154486373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).