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

C29H30F4O4S — CID 142782593

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

tert-butyl 2-[2-fluoro-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]-2-methylbutanoate (PubChem CID 142782593) has the molecular formula C29H30F4O4S and a molecular weight of 550.61 g/mol. Its IUPAC name is tert-butyl 2-[2-fluoro-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]-2-methylbutanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-fluoro-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]-2-methylbutanoate
• PubChem CID: 142782593
• Molecular Formula: C29H30F4O4S
• Molecular Weight: 550.61 g/mol
• Exact Mass: 550.18
• IUPAC Name: tert-butyl 2-[2-fluoro-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]-2-methylbutanoate
• SMILES: CCC(C)(Oc1ccc(CCC(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)s2)cc1F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H30F4O4S/c1-6-28(5,26(35)37-27(2,3)4)36-23-14-8-18(17-21(23)30)7-13-22(34)25-16-15-24(38-25)19-9-11-20(12-10-19)29(31,32)33/h8-12,14-17H,6-7,13H2,1-5H3
• InChIKey: GSKWOVYLTIKEMJ-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 52.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.61
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[2-fluoro-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]-2-methylbutanoate (CID 142782593) is tert-butyl 2-[2-fluoro-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]-2-methylbutanoate.

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

The canonical SMILES for tert-butyl 2-[2-fluoro-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]-2-methylbutanoate is CCC(C)(Oc1ccc(CCC(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)s2)cc1F)C(=O)OC(C)(C)C.

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

The InChIKey is GSKWOVYLTIKEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F4O4S/c1-6-28(5,26(35)37-27(2,3)4)36-23-14-8-18(17-21(23)30)7-13-22(34)25-16-15-24(38-25)19-9-11-20(12-10-19)29(31,32)33/h8-12,14-17H,6-7,13H2,1-5H3.

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

tert-butyl 2-[2-fluoro-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]-2-methylbutanoate has a molecular weight of 550.61 g/mol, XLogP of 8.28, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-fluoro-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]-2-methylbutanoate is sourced from PubChem (CID 142782593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).