2-[2-ethyl-3-fluoro-4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid

C22H24F2O4 — CID 159174082

About 2-[2-ethyl-3-fluoro-4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid

2-[2-ethyl-3-fluoro-4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid (PubChem CID 159174082) has the molecular formula C22H24F2O4 and a molecular weight of 390.43 g/mol. Its IUPAC name is 2-[2-ethyl-3-fluoro-4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[2-ethyl-3-fluoro-4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid
• PubChem CID: 159174082
• Molecular Formula: C22H24F2O4
• Molecular Weight: 390.43 g/mol
• Exact Mass: 390.16
• IUPAC Name: 2-[2-ethyl-3-fluoro-4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid
• SMILES: CCc1c(C(C)C(=O)O)ccc(OCc2cc(F)cc3c2OC(C)(C)C3)c1F
• InChI: InChI=1S/C22H24F2O4/c1-5-16-17(12(2)21(25)26)6-7-18(19(16)24)27-11-14-9-15(23)8-13-10-22(3,4)28-20(13)14/h6-9,12H,5,10-11H2,1-4H3,(H,25,26)
• InChIKey: KMBFLSMGNBTRQZ-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.43
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[2-ethyl-3-fluoro-4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid (CID 159174082) is 2-[2-ethyl-3-fluoro-4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid.

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

The canonical SMILES for 2-[2-ethyl-3-fluoro-4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid is CCc1c(C(C)C(=O)O)ccc(OCc2cc(F)cc3c2OC(C)(C)C3)c1F.

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

The InChIKey is KMBFLSMGNBTRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2O4/c1-5-16-17(12(2)21(25)26)6-7-18(19(16)24)27-11-14-9-15(23)8-13-10-22(3,4)28-20(13)14/h6-9,12H,5,10-11H2,1-4H3,(H,25,26).

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

2-[2-ethyl-3-fluoro-4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid has a molecular weight of 390.43 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethyl-3-fluoro-4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 159174082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).