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

C22H25FO5 — CID 58566486

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

3-[2-ethoxy-4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid (PubChem CID 58566486) has the molecular formula C22H25FO5 and a molecular weight of 388.44 g/mol. Its IUPAC name is 3-[2-ethoxy-4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-ethoxy-4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid
• PubChem CID: 58566486
• Molecular Formula: C22H25FO5
• Molecular Weight: 388.44 g/mol
• Exact Mass: 388.17
• IUPAC Name: 3-[2-ethoxy-4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid
• SMILES: CCOc1cc(OCc2cc(F)cc3c2OC(C)(C)C3)ccc1CCC(=O)O
• InChI: InChI=1S/C22H25FO5/c1-4-26-19-11-18(7-5-14(19)6-8-20(24)25)27-13-16-10-17(23)9-15-12-22(2,3)28-21(15)16/h5,7,9-11H,4,6,8,12-13H2,1-3H3,(H,24,25)
• InChIKey: DDEXZBSJZYRRNJ-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.44
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[2-ethoxy-4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid (CID 58566486) is 3-[2-ethoxy-4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid.

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

The canonical SMILES for 3-[2-ethoxy-4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid is CCOc1cc(OCc2cc(F)cc3c2OC(C)(C)C3)ccc1CCC(=O)O.

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

The InChIKey is DDEXZBSJZYRRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FO5/c1-4-26-19-11-18(7-5-14(19)6-8-20(24)25)27-13-16-10-17(23)9-15-12-22(2,3)28-21(15)16/h5,7,9-11H,4,6,8,12-13H2,1-3H3,(H,24,25).

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

3-[2-ethoxy-4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid has a molecular weight of 388.44 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-ethoxy-4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 58566486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).