tert-butyl 2-[2-bromo-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]acetate

C26H24BrF3O4S — CID 25059984

About tert-butyl 2-[2-bromo-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]acetate

tert-butyl 2-[2-bromo-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]acetate (PubChem CID 25059984) has the molecular formula C26H24BrF3O4S and a molecular weight of 569.44 g/mol. Its IUPAC name is tert-butyl 2-[2-bromo-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-bromo-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]acetate
• PubChem CID: 25059984
• Molecular Formula: C26H24BrF3O4S
• Molecular Weight: 569.44 g/mol
• Exact Mass: 568.05
• IUPAC Name: tert-butyl 2-[2-bromo-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]acetate
• SMILES: CC(C)(C)OC(=O)COc1ccc(CCC(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)s2)cc1Br
• InChI: InChI=1S/C26H24BrF3O4S/c1-25(2,3)34-24(32)15-33-21-11-5-16(14-19(21)27)4-10-20(31)23-13-12-22(35-23)17-6-8-18(9-7-17)26(28,29)30/h5-9,11-14H,4,10,15H2,1-3H3
• InChIKey: XLIHLNJGKASIPG-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 52.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.44
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-bromo-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]acetate?

The IUPAC name of tert-butyl 2-[2-bromo-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]acetate (CID 25059984) is tert-butyl 2-[2-bromo-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]acetate.

What is the SMILES notation for tert-butyl 2-[2-bromo-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]acetate?

The canonical SMILES for tert-butyl 2-[2-bromo-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]acetate is CC(C)(C)OC(=O)COc1ccc(CCC(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)s2)cc1Br.

What is the InChIKey of tert-butyl 2-[2-bromo-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]acetate?

The InChIKey is XLIHLNJGKASIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrF3O4S/c1-25(2,3)34-24(32)15-33-21-11-5-16(14-19(21)27)4-10-20(31)23-13-12-22(35-23)17-6-8-18(9-7-17)26(28,29)30/h5-9,11-14H,4,10,15H2,1-3H3.

What are the key properties of tert-butyl 2-[2-bromo-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]acetate?

tert-butyl 2-[2-bromo-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]acetate has a molecular weight of 569.44 g/mol, XLogP of 7.73, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-bromo-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]acetate is sourced from PubChem (CID 25059984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).