ethyl 2-methyl-2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]but-3-enoxy]phenoxy]propanoate

C28H30F3NO4S — CID 10302124

About ethyl 2-methyl-2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]but-3-enoxy]phenoxy]propanoate

ethyl 2-methyl-2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]but-3-enoxy]phenoxy]propanoate (PubChem CID 10302124) has the molecular formula C28H30F3NO4S and a molecular weight of 533.61 g/mol. Its IUPAC name is ethyl 2-methyl-2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]but-3-enoxy]phenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl 2-methyl-2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]but-3-enoxy]phenoxy]propanoate
• PubChem CID: 10302124
• Molecular Formula: C28H30F3NO4S
• Molecular Weight: 533.61 g/mol
• Exact Mass: 533.18
• IUPAC Name: ethyl 2-methyl-2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]but-3-enoxy]phenoxy]propanoate
• SMILES: C=CCC(Oc1ccc(OC(C)(C)C(=O)OCC)c(C)c1)c1sc(-c2ccc(C(F)(F)F)cc2)nc1C
• InChI: InChI=1S/C28H30F3NO4S/c1-7-9-23(24-18(4)32-25(37-24)19-10-12-20(13-11-19)28(29,30)31)35-21-14-15-22(17(3)16-21)36-27(5,6)26(33)34-8-2/h7,10-16,23H,1,8-9H2,2-6H3
• InChIKey: OZAASIUSAUEJBC-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 57.65 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]but-3-enoxy]phenoxy]propanoate?

The IUPAC name of ethyl 2-methyl-2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]but-3-enoxy]phenoxy]propanoate (CID 10302124) is ethyl 2-methyl-2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]but-3-enoxy]phenoxy]propanoate.

What is the SMILES notation for ethyl 2-methyl-2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]but-3-enoxy]phenoxy]propanoate?

The canonical SMILES for ethyl 2-methyl-2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]but-3-enoxy]phenoxy]propanoate is C=CCC(Oc1ccc(OC(C)(C)C(=O)OCC)c(C)c1)c1sc(-c2ccc(C(F)(F)F)cc2)nc1C.

What is the InChIKey of ethyl 2-methyl-2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]but-3-enoxy]phenoxy]propanoate?

The InChIKey is OZAASIUSAUEJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3NO4S/c1-7-9-23(24-18(4)32-25(37-24)19-10-12-20(13-11-19)28(29,30)31)35-21-14-15-22(17(3)16-21)36-27(5,6)26(33)34-8-2/h7,10-16,23H,1,8-9H2,2-6H3.

What are the key properties of ethyl 2-methyl-2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]but-3-enoxy]phenoxy]propanoate?

ethyl 2-methyl-2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]but-3-enoxy]phenoxy]propanoate has a molecular weight of 533.61 g/mol, XLogP of 7.86, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-methyl-2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]but-3-enoxy]phenoxy]propanoate is sourced from PubChem (CID 10302124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).