2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]-2,5-dimethylphenyl]acetic acid

C34H28F3NO3 — CID 25225786

About 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]-2,5-dimethylphenyl]acetic acid

2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]-2,5-dimethylphenyl]acetic acid (PubChem CID 25225786) has the molecular formula C34H28F3NO3 and a molecular weight of 555.60 g/mol. Its IUPAC name is 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]-2,5-dimethylphenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]-2,5-dimethylphenyl]acetic acid
• PubChem CID: 25225786
• Molecular Formula: C34H28F3NO3
• Molecular Weight: 555.60 g/mol
• Exact Mass: 555.20
• IUPAC Name: 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]-2,5-dimethylphenyl]acetic acid
• SMILES: Cc1cc(CC(=O)O)c(C)cc1COc1cccc(-c2c(Cc3ccccc3)cnc3c(C(F)(F)F)cccc23)c1
• InChI: InChI=1S/C34H28F3NO3/c1-21-15-27(22(2)14-25(21)18-31(39)40)20-41-28-11-6-10-24(17-28)32-26(16-23-8-4-3-5-9-23)19-38-33-29(32)12-7-13-30(33)34(35,36)37/h3-15,17,19H,16,18,20H2,1-2H3,(H,39,40)
• InChIKey: AAXKPQBGHZNCOJ-UHFFFAOYSA-N
• XLogP: 8.33
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.60
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]-2,5-dimethylphenyl]acetic acid?

The IUPAC name of 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]-2,5-dimethylphenyl]acetic acid (CID 25225786) is 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]-2,5-dimethylphenyl]acetic acid.

What is the SMILES notation for 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]-2,5-dimethylphenyl]acetic acid?

The canonical SMILES for 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]-2,5-dimethylphenyl]acetic acid is Cc1cc(CC(=O)O)c(C)cc1COc1cccc(-c2c(Cc3ccccc3)cnc3c(C(F)(F)F)cccc23)c1.

What is the InChIKey of 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]-2,5-dimethylphenyl]acetic acid?

The InChIKey is AAXKPQBGHZNCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F3NO3/c1-21-15-27(22(2)14-25(21)18-31(39)40)20-41-28-11-6-10-24(17-28)32-26(16-23-8-4-3-5-9-23)19-38-33-29(32)12-7-13-30(33)34(35,36)37/h3-15,17,19H,16,18,20H2,1-2H3,(H,39,40).

What are the key properties of 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]-2,5-dimethylphenyl]acetic acid?

2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]-2,5-dimethylphenyl]acetic acid has a molecular weight of 555.60 g/mol, XLogP of 8.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]-2,5-dimethylphenyl]acetic acid is sourced from PubChem (CID 25225786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).