[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl] trifluoromethanesulfonate;(E)-1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-en-2-ol

C55H62BF15O7S — CID 161263126

IUPAC[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl] trifluoromethanesulfonate;(E)-1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-en-2-ol
SMILESCCC(CC)(c1ccc(/C=C/C(O)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1.CCC(CC)(c1ccc(/C=C/C(O)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(OS(=O)(=O)C(F)(F)F)c(C)c1
InChIInChI=1S/C30H37BF6O3.C25H25F9O4S/c1-9-27(10-2,23-13-14-24(20(4)18-23)31-39-25(5,6)26(7,8)40-31)22-12-11-21(19(3)17-22)15-16-28(38,29(32,33)34)30(35,36)37;1-5-21(6-2,19-9-10-20(16(4)14-19)38-39(36,37)25(32,33)34)18-8-7-17(15(3)13-18)11-12-22(35,23(26,27)28)24(29,30)31/h11-18,38H,9-10H2,1-8H3;7-14,35H,5-6H2,1-4H3/b16-15+;12-11+
InChIKeyVCVAMPOOAGHVDV-XJMDGNIDSA-N
MW1162.94 g/mol
LogP15.08
Rot. Bonds15

About [2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl] trifluoromethanesulfonate;(E)-1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-en-2-ol

[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl] trifluoromethanesulfonate;(E)-1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-en-2-ol (PubChem CID 161263126) has the molecular formula C55H62BF15O7S and a molecular weight of 1162.94 g/mol. Its IUPAC name is [2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl] trifluoromethanesulfonate;(E)-1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-en-2-ol.

Molecular Properties

Compound Name[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl] trifluoromethanesulfonate;(E)-1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-en-2-ol
PubChem CID161263126
Molecular FormulaC55H62BF15O7S
Molecular Weight1162.94 g/mol
Exact Mass1162.41
IUPAC Name[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl] trifluoromethanesulfonate;(E)-1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-en-2-ol
SMILESCCC(CC)(c1ccc(/C=C/C(O)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1.CCC(CC)(c1ccc(/C=C/C(O)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(OS(=O)(=O)C(F)(F)F)c(C)c1
InChIInChI=1S/C30H37BF6O3.C25H25F9O4S/c1-9-27(10-2,23-13-14-24(20(4)18-23)31-39-25(5,6)26(7,8)40-31)22-12-11-21(19(3)17-22)15-16-28(38,29(32,33)34)30(35,36)37;1-5-21(6-2,19-9-10-20(16(4)14-19)38-39(36,37)25(32,33)34)18-8-7-17(15(3)13-18)11-12-22(35,23(26,27)28)24(29,30)31/h11-18,38H,9-10H2,1-8H3;7-14,35H,5-6H2,1-4H3/b16-15+;12-11+
InChIKeyVCVAMPOOAGHVDV-XJMDGNIDSA-N
XLogP15.08
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001162.94
LogP ≤ 515.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl] trifluoromethanesulfonate;(E)-1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-en-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl] trifluoromethanesulfonate;(E)-1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-en-2-ol?
The IUPAC name of [2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl] trifluoromethanesulfonate;(E)-1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-en-2-ol (CID 161263126) is [2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl] trifluoromethanesulfonate;(E)-1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-en-2-ol.
What is the SMILES notation for [2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl] trifluoromethanesulfonate;(E)-1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-en-2-ol?
The canonical SMILES for [2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl] trifluoromethanesulfonate;(E)-1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-en-2-ol is CCC(CC)(c1ccc(/C=C/C(O)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1.CCC(CC)(c1ccc(/C=C/C(O)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(OS(=O)(=O)C(F)(F)F)c(C)c1.
What is the InChIKey of [2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl] trifluoromethanesulfonate;(E)-1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-en-2-ol?
The InChIKey is VCVAMPOOAGHVDV-XJMDGNIDSA-N. The full InChI is InChI=1S/C30H37BF6O3.C25H25F9O4S/c1-9-27(10-2,23-13-14-24(20(4)18-23)31-39-25(5,6)26(7,8)40-31)22-12-11-21(19(3)17-22)15-16-28(38,29(32,33)34)30(35,36)37;1-5-21(6-2,19-9-10-20(16(4)14-19)38-39(36,37)25(32,33)34)18-8-7-17(15(3)13-18)11-12-22(35,23(26,27)28)24(29,30)31/h11-18,38H,9-10H2,1-8H3;7-14,35H,5-6H2,1-4H3/b16-15+;12-11+.
What are the key properties of [2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl] trifluoromethanesulfonate;(E)-1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-en-2-ol?
[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl] trifluoromethanesulfonate;(E)-1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-en-2-ol has a molecular weight of 1162.94 g/mol, XLogP of 15.08, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl] trifluoromethanesulfonate;(E)-1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-en-2-ol is sourced from PubChem (CID 161263126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).