3-[4-[[3-[4-[2-(dimethylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoic acid

C28H33NO4 — CID 58903105

About 3-[4-[[3-[4-[2-(dimethylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoic acid

3-[4-[[3-[4-[2-(dimethylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoic acid (PubChem CID 58903105) has the molecular formula C28H33NO4 and a molecular weight of 447.58 g/mol. Its IUPAC name is 3-[4-[[3-[4-[2-(dimethylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[[3-[4-[2-(dimethylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoic acid
• PubChem CID: 58903105
• Molecular Formula: C28H33NO4
• Molecular Weight: 447.58 g/mol
• Exact Mass: 447.24
• IUPAC Name: 3-[4-[[3-[4-[2-(dimethylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoic acid
• SMILES: Cc1cc(OCCN(C)C)cc(C)c1-c1cccc(COc2ccc(CCC(=O)O)cc2)c1
• InChI: InChI=1S/C28H33NO4/c1-20-16-26(32-15-14-29(3)4)17-21(2)28(20)24-7-5-6-23(18-24)19-33-25-11-8-22(9-12-25)10-13-27(30)31/h5-9,11-12,16-18H,10,13-15,19H2,1-4H3,(H,30,31)
• InChIKey: XQPZKKVOKDZLDQ-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.58
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[4-[2-(dimethylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoic acid?

The IUPAC name of 3-[4-[[3-[4-[2-(dimethylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoic acid (CID 58903105) is 3-[4-[[3-[4-[2-(dimethylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-[4-[[3-[4-[2-(dimethylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoic acid?

The canonical SMILES for 3-[4-[[3-[4-[2-(dimethylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoic acid is Cc1cc(OCCN(C)C)cc(C)c1-c1cccc(COc2ccc(CCC(=O)O)cc2)c1.

What is the InChIKey of 3-[4-[[3-[4-[2-(dimethylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoic acid?

The InChIKey is XQPZKKVOKDZLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO4/c1-20-16-26(32-15-14-29(3)4)17-21(2)28(20)24-7-5-6-23(18-24)19-33-25-11-8-22(9-12-25)10-13-27(30)31/h5-9,11-12,16-18H,10,13-15,19H2,1-4H3,(H,30,31).

What are the key properties of 3-[4-[[3-[4-[2-(dimethylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoic acid?

3-[4-[[3-[4-[2-(dimethylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 447.58 g/mol, XLogP of 5.51, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[3-[4-[2-(dimethylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 58903105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).