2-[2-fluoro-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]acetic acid

C22H16F4O4S — CID 59180321

About 2-[2-fluoro-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]acetic acid

2-[2-fluoro-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]acetic acid (PubChem CID 59180321) has the molecular formula C22H16F4O4S and a molecular weight of 452.43 g/mol. Its IUPAC name is 2-[2-fluoro-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-fluoro-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]acetic acid
• PubChem CID: 59180321
• Molecular Formula: C22H16F4O4S
• Molecular Weight: 452.43 g/mol
• Exact Mass: 452.07
• IUPAC Name: 2-[2-fluoro-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]acetic acid
• SMILES: O=C(O)COc1ccc(CCC(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)s2)cc1F
• InChI: InChI=1S/C22H16F4O4S/c23-16-11-13(2-8-18(16)30-12-21(28)29)1-7-17(27)20-10-9-19(31-20)14-3-5-15(6-4-14)22(24,25)26/h2-6,8-11H,1,7,12H2,(H,28,29)
• InChIKey: JLKYUDDEOAGMDO-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.43
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]acetic acid?

The IUPAC name of 2-[2-fluoro-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]acetic acid (CID 59180321) is 2-[2-fluoro-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2-fluoro-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]acetic acid?

The canonical SMILES for 2-[2-fluoro-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]acetic acid is O=C(O)COc1ccc(CCC(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)s2)cc1F.

What is the InChIKey of 2-[2-fluoro-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]acetic acid?

The InChIKey is JLKYUDDEOAGMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4O4S/c23-16-11-13(2-8-18(16)30-12-21(28)29)1-7-17(27)20-10-9-19(31-20)14-3-5-15(6-4-14)22(24,25)26/h2-6,8-11H,1,7,12H2,(H,28,29).

What are the key properties of 2-[2-fluoro-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]acetic acid?

2-[2-fluoro-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]acetic acid has a molecular weight of 452.43 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]acetic acid is sourced from PubChem (CID 59180321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).