[5-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]propan-2-yl]naphthalen-2-yl] 2-methylprop-2-enoate

C21H20F6O4 — CID 129118716

About [5-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]propan-2-yl]naphthalen-2-yl] 2-methylprop-2-enoate

[5-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]propan-2-yl]naphthalen-2-yl] 2-methylprop-2-enoate (PubChem CID 129118716) has the molecular formula C21H20F6O4 and a molecular weight of 450.38 g/mol. Its IUPAC name is [5-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]propan-2-yl]naphthalen-2-yl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [5-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]propan-2-yl]naphthalen-2-yl] 2-methylprop-2-enoate
• PubChem CID: 129118716
• Molecular Formula: C21H20F6O4
• Molecular Weight: 450.38 g/mol
• Exact Mass: 450.13
• IUPAC Name: [5-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]propan-2-yl]naphthalen-2-yl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)Oc1ccc2c(C(C)(C)OCC(O)(C(F)(F)F)C(F)(F)F)cccc2c1
• InChI: InChI=1S/C21H20F6O4/c1-12(2)17(28)31-14-8-9-15-13(10-14)6-5-7-16(15)18(3,4)30-11-19(29,20(22,23)24)21(25,26)27/h5-10,29H,1,11H2,2-4H3
• InChIKey: DIEYQEBSVRIHJA-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.38
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]propan-2-yl]naphthalen-2-yl] 2-methylprop-2-enoate?

The IUPAC name of [5-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]propan-2-yl]naphthalen-2-yl] 2-methylprop-2-enoate (CID 129118716) is [5-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]propan-2-yl]naphthalen-2-yl] 2-methylprop-2-enoate.

What is the SMILES notation for [5-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]propan-2-yl]naphthalen-2-yl] 2-methylprop-2-enoate?

The canonical SMILES for [5-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]propan-2-yl]naphthalen-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc2c(C(C)(C)OCC(O)(C(F)(F)F)C(F)(F)F)cccc2c1.

What is the InChIKey of [5-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]propan-2-yl]naphthalen-2-yl] 2-methylprop-2-enoate?

The InChIKey is DIEYQEBSVRIHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F6O4/c1-12(2)17(28)31-14-8-9-15-13(10-14)6-5-7-16(15)18(3,4)30-11-19(29,20(22,23)24)21(25,26)27/h5-10,29H,1,11H2,2-4H3.

What are the key properties of [5-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]propan-2-yl]naphthalen-2-yl] 2-methylprop-2-enoate?

[5-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]propan-2-yl]naphthalen-2-yl] 2-methylprop-2-enoate has a molecular weight of 450.38 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]propan-2-yl]naphthalen-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 129118716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).