3-[2,3-dimethyl-4-[(5-methyl-2-propyl-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid

C24H28O4 — CID 90441246

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

3-[2,3-dimethyl-4-[(5-methyl-2-propyl-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid (PubChem CID 90441246) has the molecular formula C24H28O4 and a molecular weight of 380.48 g/mol. Its IUPAC name is 3-[2,3-dimethyl-4-[(5-methyl-2-propyl-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2,3-dimethyl-4-[(5-methyl-2-propyl-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid
• PubChem CID: 90441246
• Molecular Formula: C24H28O4
• Molecular Weight: 380.48 g/mol
• Exact Mass: 380.20
• IUPAC Name: 3-[2,3-dimethyl-4-[(5-methyl-2-propyl-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid
• SMILES: CCCc1cc2cc(C)cc(COc3ccc(CCC(=O)O)c(C)c3C)c2o1
• InChI: InChI=1S/C24H28O4/c1-5-6-21-13-19-11-15(2)12-20(24(19)28-21)14-27-22-9-7-18(8-10-23(25)26)16(3)17(22)4/h7,9,11-13H,5-6,8,10,14H2,1-4H3,(H,25,26)
• InChIKey: INMIZAAZBNYQLF-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 59.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.48
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-[2,3-dimethyl-4-[(5-methyl-2-propyl-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid (CID 90441246) is 3-[2,3-dimethyl-4-[(5-methyl-2-propyl-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid.

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

The canonical SMILES for 3-[2,3-dimethyl-4-[(5-methyl-2-propyl-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid is CCCc1cc2cc(C)cc(COc3ccc(CCC(=O)O)c(C)c3C)c2o1.

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

The InChIKey is INMIZAAZBNYQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O4/c1-5-6-21-13-19-11-15(2)12-20(24(19)28-21)14-27-22-9-7-18(8-10-23(25)26)16(3)17(22)4/h7,9,11-13H,5-6,8,10,14H2,1-4H3,(H,25,26).

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

3-[2,3-dimethyl-4-[(5-methyl-2-propyl-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid has a molecular weight of 380.48 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,3-dimethyl-4-[(5-methyl-2-propyl-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 90441246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).