[5-[2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxypropan-2-yl]naphthalen-2-yl] 2-methylprop-2-enoate

C22H22F6O4 — CID 129118544

IUPAC[5-[2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxypropan-2-yl]naphthalen-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc2c(C(C)(C)OC(C)C(O)(C(F)(F)F)C(F)(F)F)cccc2c1
InChIInChI=1S/C22H22F6O4/c1-12(2)18(29)31-15-9-10-16-14(11-15)7-6-8-17(16)19(4,5)32-13(3)20(30,21(23,24)25)22(26,27)28/h6-11,13,30H,1H2,2-5H3
InChIKeyCFTKAOWDEYAVCJ-UHFFFAOYSA-N
MW464.40 g/mol
LogP5.82
Rot. Bonds6

About [5-[2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxypropan-2-yl]naphthalen-2-yl] 2-methylprop-2-enoate

[5-[2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxypropan-2-yl]naphthalen-2-yl] 2-methylprop-2-enoate (PubChem CID 129118544) has the molecular formula C22H22F6O4 and a molecular weight of 464.40 g/mol. Its IUPAC name is [5-[2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxypropan-2-yl]naphthalen-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[5-[2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxypropan-2-yl]naphthalen-2-yl] 2-methylprop-2-enoate
PubChem CID129118544
Molecular FormulaC22H22F6O4
Molecular Weight464.40 g/mol
Exact Mass464.14
IUPAC Name[5-[2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxypropan-2-yl]naphthalen-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc2c(C(C)(C)OC(C)C(O)(C(F)(F)F)C(F)(F)F)cccc2c1
InChIInChI=1S/C22H22F6O4/c1-12(2)18(29)31-15-9-10-16-14(11-15)7-6-8-17(16)19(4,5)32-13(3)20(30,21(23,24)25)22(26,27)28/h6-11,13,30H,1H2,2-5H3
InChIKeyCFTKAOWDEYAVCJ-UHFFFAOYSA-N
XLogP5.82
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.40
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]propan-2-yl]naphthalen-2-yl] 2-methylprop-2-enoate
CID 129118716
1,1,1-trifluoro-2-methyl-3-[2-(6-prop-1-en-2-ylnaphthalen-1-yl)propan-2-yloxy]butan-2-ol
CID 129119012
3-[2-[6-ethenyl-7-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]naphthalen-1-yl]propan-2-yloxy]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol
CID 129145399
[7-(2-methylprop-2-enoyloxy)phenanthren-2-yl] 2-methylpropanoate
CID 126555024
[3-hydroxy-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate
CID 90250869
[6-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]oxynaphthalen-2-yl] 2-methylprop-2-enoate
CID 58069127
[3-(trifluoromethyl)phenyl] 2-methylprop-2-enoate
CID 72524575
[7-(2-methylprop-2-enoyloxy)phenanthren-2-yl]methyl 2-methylprop-2-enoate
CID 88614619
2-phenanthren-1-ylpropan-2-yl 2-methylprop-2-enoate
CID 177106309
[3-[4-[3-(2-methylprop-2-enoyloxy)phenoxy]phenoxy]phenyl] 2-methylprop-2-enoate
CID 59739192
(7-pentylphenanthren-2-yl) 2-methylprop-2-enoate
CID 88945223
(5-propan-2-ylnaphthalen-2-yl) acetate
CID 23110894

Frequently Asked Questions

What is the IUPAC name of [5-[2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxypropan-2-yl]naphthalen-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [5-[2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxypropan-2-yl]naphthalen-2-yl] 2-methylprop-2-enoate (CID 129118544) is [5-[2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxypropan-2-yl]naphthalen-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [5-[2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxypropan-2-yl]naphthalen-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [5-[2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxypropan-2-yl]naphthalen-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc2c(C(C)(C)OC(C)C(O)(C(F)(F)F)C(F)(F)F)cccc2c1.
What is the InChIKey of [5-[2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxypropan-2-yl]naphthalen-2-yl] 2-methylprop-2-enoate?
The InChIKey is CFTKAOWDEYAVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F6O4/c1-12(2)18(29)31-15-9-10-16-14(11-15)7-6-8-17(16)19(4,5)32-13(3)20(30,21(23,24)25)22(26,27)28/h6-11,13,30H,1H2,2-5H3.
What are the key properties of [5-[2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxypropan-2-yl]naphthalen-2-yl] 2-methylprop-2-enoate?
[5-[2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxypropan-2-yl]naphthalen-2-yl] 2-methylprop-2-enoate has a molecular weight of 464.40 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxypropan-2-yl]naphthalen-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 129118544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).