[2,4-dihydroxy-5-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]oxy]pentyl] 2-tert-butyl-4,4-dimethylpentanoate

C36H49F3O6S — CID 155238583

IUPAC[2,4-dihydroxy-5-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]oxy]pentyl] 2-tert-butyl-4,4-dimethylpentanoate
SMILESCCCCCc1ccc(-c2cc3ccc(OCC(O)CC(O)COC(=O)C(CC(C)(C)C)C(C)(C)C)cc3s2)c(OC(F)(F)F)c1
InChIInChI=1S/C36H49F3O6S/c1-8-9-10-11-23-12-15-28(30(16-23)45-36(37,38)39)32-17-24-13-14-27(19-31(24)46-32)43-21-25(40)18-26(41)22-44-33(42)29(35(5,6)7)20-34(2,3)4/h12-17,19,25-26,29,40-41H,8-11,18,20-22H2,1-7H3
InChIKeyHAEXASLBSIIGOX-UHFFFAOYSA-N
MW666.84 g/mol
LogP9.33
Rot. Bonds15

About [2,4-dihydroxy-5-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]oxy]pentyl] 2-tert-butyl-4,4-dimethylpentanoate

[2,4-dihydroxy-5-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]oxy]pentyl] 2-tert-butyl-4,4-dimethylpentanoate (PubChem CID 155238583) has the molecular formula C36H49F3O6S and a molecular weight of 666.84 g/mol. Its IUPAC name is [2,4-dihydroxy-5-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]oxy]pentyl] 2-tert-butyl-4,4-dimethylpentanoate.

Molecular Properties

Compound Name[2,4-dihydroxy-5-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]oxy]pentyl] 2-tert-butyl-4,4-dimethylpentanoate
PubChem CID155238583
Molecular FormulaC36H49F3O6S
Molecular Weight666.84 g/mol
Exact Mass666.32
IUPAC Name[2,4-dihydroxy-5-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]oxy]pentyl] 2-tert-butyl-4,4-dimethylpentanoate
SMILESCCCCCc1ccc(-c2cc3ccc(OCC(O)CC(O)COC(=O)C(CC(C)(C)C)C(C)(C)C)cc3s2)c(OC(F)(F)F)c1
InChIInChI=1S/C36H49F3O6S/c1-8-9-10-11-23-12-15-28(30(16-23)45-36(37,38)39)32-17-24-13-14-27(19-31(24)46-32)43-21-25(40)18-26(41)22-44-33(42)29(35(5,6)7)20-34(2,3)4/h12-17,19,25-26,29,40-41H,8-11,18,20-22H2,1-7H3
InChIKeyHAEXASLBSIIGOX-UHFFFAOYSA-N
XLogP9.33
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.84
LogP ≤ 59.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-hydroxy-5-(hydroxymethyl)-6-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]hexyl] 2-tert-butyl-4,4-dimethylpentanoate
CID 155238642
12-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]dodecyl prop-2-enoate
CID 169045612
[3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxymethyl]propyl] prop-2-enoate
CID 146391058
[2-[[[1,1-difluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]ethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] 3,5-diamino-2,2,5-trimethylhexanoate
CID 155265492
[2-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate
CID 146391389
[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]-2,2-dimethylpropyl] 2-methylprop-2-enoate
CID 158720889
[3,3,3-trifluoro-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl]propyl] 2-tert-butyl-4,4-dimethylpentanoate
CID 155262468
[2-hydroxy-3-[2-[2-hydroxy-3-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxy]propoxy]ethoxy]propyl] 2-methylprop-2-enoate
CID 155005032
[7-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]-4,4-difluoroheptyl] 2,3-diaminopropanoate
CID 162608915
[2-methyl-3-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate
CID 146391077
[4,5,7,8-tetrahydroxy-9-[[2-[5-pentyl-3-(trifluoromethoxy)furan-2-yl]-1-benzothiophen-6-yl]oxy]nonyl] prop-2-enoate
CID 155005049
[3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] 3,5-diamino-2,2,3,5-tetramethylhexanoate
CID 155266322

Frequently Asked Questions

What is the IUPAC name of [2,4-dihydroxy-5-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]oxy]pentyl] 2-tert-butyl-4,4-dimethylpentanoate?
The IUPAC name of [2,4-dihydroxy-5-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]oxy]pentyl] 2-tert-butyl-4,4-dimethylpentanoate (CID 155238583) is [2,4-dihydroxy-5-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]oxy]pentyl] 2-tert-butyl-4,4-dimethylpentanoate.
What is the SMILES notation for [2,4-dihydroxy-5-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]oxy]pentyl] 2-tert-butyl-4,4-dimethylpentanoate?
The canonical SMILES for [2,4-dihydroxy-5-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]oxy]pentyl] 2-tert-butyl-4,4-dimethylpentanoate is CCCCCc1ccc(-c2cc3ccc(OCC(O)CC(O)COC(=O)C(CC(C)(C)C)C(C)(C)C)cc3s2)c(OC(F)(F)F)c1.
What is the InChIKey of [2,4-dihydroxy-5-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]oxy]pentyl] 2-tert-butyl-4,4-dimethylpentanoate?
The InChIKey is HAEXASLBSIIGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49F3O6S/c1-8-9-10-11-23-12-15-28(30(16-23)45-36(37,38)39)32-17-24-13-14-27(19-31(24)46-32)43-21-25(40)18-26(41)22-44-33(42)29(35(5,6)7)20-34(2,3)4/h12-17,19,25-26,29,40-41H,8-11,18,20-22H2,1-7H3.
What are the key properties of [2,4-dihydroxy-5-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]oxy]pentyl] 2-tert-butyl-4,4-dimethylpentanoate?
[2,4-dihydroxy-5-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]oxy]pentyl] 2-tert-butyl-4,4-dimethylpentanoate has a molecular weight of 666.84 g/mol, XLogP of 9.33, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dihydroxy-5-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]oxy]pentyl] 2-tert-butyl-4,4-dimethylpentanoate is sourced from PubChem (CID 155238583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).