2-[4-[3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenoxy]-2-methylpropanoic acid

C26H24Cl2O4 — CID 73085482

About 2-[4-[3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenoxy]-2-methylpropanoic acid

2-[4-[3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenoxy]-2-methylpropanoic acid (PubChem CID 73085482) has the molecular formula C26H24Cl2O4 and a molecular weight of 471.38 g/mol. Its IUPAC name is 2-[4-[3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenoxy]-2-methylpropanoic acid
• PubChem CID: 73085482
• Molecular Formula: C26H24Cl2O4
• Molecular Weight: 471.38 g/mol
• Exact Mass: 470.11
• IUPAC Name: 2-[4-[3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenoxy]-2-methylpropanoic acid
• SMILES: CC(=CCOc1ccc(OC(C)(C)C(=O)O)cc1)c1ccc(-c2cc(Cl)cc(Cl)c2)cc1
• InChI: InChI=1S/C26H24Cl2O4/c1-17(18-4-6-19(7-5-18)20-14-21(27)16-22(28)15-20)12-13-31-23-8-10-24(11-9-23)32-26(2,3)25(29)30/h4-12,14-16H,13H2,1-3H3,(H,29,30)
• InChIKey: ITOSFWZVLAKGNP-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.38
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[4-[3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenoxy]-2-methylpropanoic acid (CID 73085482) is 2-[4-[3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-[3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[4-[3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenoxy]-2-methylpropanoic acid is CC(=CCOc1ccc(OC(C)(C)C(=O)O)cc1)c1ccc(-c2cc(Cl)cc(Cl)c2)cc1.

What is the InChIKey of 2-[4-[3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenoxy]-2-methylpropanoic acid?

The InChIKey is ITOSFWZVLAKGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2O4/c1-17(18-4-6-19(7-5-18)20-14-21(27)16-22(28)15-20)12-13-31-23-8-10-24(11-9-23)32-26(2,3)25(29)30/h4-12,14-16H,13H2,1-3H3,(H,29,30).

What are the key properties of 2-[4-[3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenoxy]-2-methylpropanoic acid?

2-[4-[3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenoxy]-2-methylpropanoic acid has a molecular weight of 471.38 g/mol, XLogP of 7.38, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 73085482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).