tert-butyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)pentanoate

C32H38F14O6 — CID 23520733

IUPACtert-butyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)pentanoate
SMILESCC(CC(CC1C2CC(C1C)C(C(O)C(F)(F)C(O)(O)C(F)(F)F)C2)(C(=O)OC(C)(C)C)C(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C32H38F14O6/c1-14(16-6-8-18(9-7-16)26(49,30(38,39)40)31(41,42)43)12-25(29(35,36)37,23(48)52-24(3,4)5)13-21-15(2)19-10-17(21)11-20(19)22(47)27(33,34)28(50,51)32(44,45)46/h6-9,14-15,17,19-22,47,49-51H,10-13H2,1-5H3
InChIKeyFEXIQMGWSNKMMS-UHFFFAOYSA-N
MW784.62 g/mol
LogP7.92
Rot. Bonds10

About tert-butyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)pentanoate

tert-butyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)pentanoate (PubChem CID 23520733) has the molecular formula C32H38F14O6 and a molecular weight of 784.62 g/mol. Its IUPAC name is tert-butyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)pentanoate.

Molecular Properties

Compound Nametert-butyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)pentanoate
PubChem CID23520733
Molecular FormulaC32H38F14O6
Molecular Weight784.62 g/mol
Exact Mass784.24
IUPAC Nametert-butyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)pentanoate
SMILESCC(CC(CC1C2CC(C1C)C(C(O)C(F)(F)C(O)(O)C(F)(F)F)C2)(C(=O)OC(C)(C)C)C(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C32H38F14O6/c1-14(16-6-8-18(9-7-16)26(49,30(38,39)40)31(41,42)43)12-25(29(35,36)37,23(48)52-24(3,4)5)13-21-15(2)19-10-17(21)11-20(19)22(47)27(33,34)28(50,51)32(44,45)46/h6-9,14-15,17,19-22,47,49-51H,10-13H2,1-5H3
InChIKeyFEXIQMGWSNKMMS-UHFFFAOYSA-N
XLogP7.92
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.62
LogP ≤ 57.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)pentanoate?
The IUPAC name of tert-butyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)pentanoate (CID 23520733) is tert-butyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)pentanoate.
What is the SMILES notation for tert-butyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)pentanoate?
The canonical SMILES for tert-butyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)pentanoate is CC(CC(CC1C2CC(C1C)C(C(O)C(F)(F)C(O)(O)C(F)(F)F)C2)(C(=O)OC(C)(C)C)C(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of tert-butyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)pentanoate?
The InChIKey is FEXIQMGWSNKMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F14O6/c1-14(16-6-8-18(9-7-16)26(49,30(38,39)40)31(41,42)43)12-25(29(35,36)37,23(48)52-24(3,4)5)13-21-15(2)19-10-17(21)11-20(19)22(47)27(33,34)28(50,51)32(44,45)46/h6-9,14-15,17,19-22,47,49-51H,10-13H2,1-5H3.
What are the key properties of tert-butyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)pentanoate?
tert-butyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)pentanoate has a molecular weight of 784.62 g/mol, XLogP of 7.92, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)pentanoate is sourced from PubChem (CID 23520733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).