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

C25H22ClF3O4S — CID 68899531

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

2-[3-chloro-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]-2-methylbutanoic acid (PubChem CID 68899531) has the molecular formula C25H22ClF3O4S and a molecular weight of 510.96 g/mol. Its IUPAC name is 2-[3-chloro-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]-2-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[3-chloro-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]-2-methylbutanoic acid
• PubChem CID: 68899531
• Molecular Formula: C25H22ClF3O4S
• Molecular Weight: 510.96 g/mol
• Exact Mass: 510.09
• IUPAC Name: 2-[3-chloro-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]-2-methylbutanoic acid
• SMILES: CCC(C)(Oc1ccc(CCC(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)s2)c(Cl)c1)C(=O)O
• InChI: InChI=1S/C25H22ClF3O4S/c1-3-24(2,23(31)32)33-18-10-6-15(19(26)14-18)7-11-20(30)22-13-12-21(34-22)16-4-8-17(9-5-16)25(27,28)29/h4-6,8-10,12-14H,3,7,11H2,1-2H3,(H,31,32)
• InChIKey: HMYNLFJGGMRZPT-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.96
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[3-chloro-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]-2-methylbutanoic acid (CID 68899531) is 2-[3-chloro-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]-2-methylbutanoic acid.

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

The canonical SMILES for 2-[3-chloro-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]-2-methylbutanoic acid is CCC(C)(Oc1ccc(CCC(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)s2)c(Cl)c1)C(=O)O.

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

The InChIKey is HMYNLFJGGMRZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3O4S/c1-3-24(2,23(31)32)33-18-10-6-15(19(26)14-18)7-11-20(30)22-13-12-21(34-22)16-4-8-17(9-5-16)25(27,28)29/h4-6,8-10,12-14H,3,7,11H2,1-2H3,(H,31,32).

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

2-[3-chloro-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]-2-methylbutanoic acid has a molecular weight of 510.96 g/mol, XLogP of 7.53, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]-2-methylbutanoic acid is sourced from PubChem (CID 68899531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).