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

C28H29F3O4S — CID 59180294

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

tert-butyl 2-methyl-2-[4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]propanoate (PubChem CID 59180294) has the molecular formula C28H29F3O4S and a molecular weight of 518.60 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-[4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl 2-methyl-2-[4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]propanoate
• PubChem CID: 59180294
• Molecular Formula: C28H29F3O4S
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.17
• IUPAC Name: tert-butyl 2-methyl-2-[4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]propanoate
• SMILES: CC(C)(C)OC(=O)C(C)(C)Oc1ccc(CCC(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)s2)cc1
• InChI: InChI=1S/C28H29F3O4S/c1-26(2,3)35-25(33)27(4,5)34-21-13-6-18(7-14-21)8-15-22(32)24-17-16-23(36-24)19-9-11-20(12-10-19)28(29,30)31/h6-7,9-14,16-17H,8,15H2,1-5H3
• InChIKey: CRCKZQLWUIXTIP-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 52.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.60
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-methyl-2-[4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]propanoate (CID 59180294) is tert-butyl 2-methyl-2-[4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]propanoate.

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

The canonical SMILES for tert-butyl 2-methyl-2-[4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]propanoate is CC(C)(C)OC(=O)C(C)(C)Oc1ccc(CCC(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)s2)cc1.

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

The InChIKey is CRCKZQLWUIXTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3O4S/c1-26(2,3)35-25(33)27(4,5)34-21-13-6-18(7-14-21)8-15-22(32)24-17-16-23(36-24)19-9-11-20(12-10-19)28(29,30)31/h6-7,9-14,16-17H,8,15H2,1-5H3.

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

tert-butyl 2-methyl-2-[4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]propanoate has a molecular weight of 518.60 g/mol, XLogP of 7.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-methyl-2-[4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]propanoate is sourced from PubChem (CID 59180294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).