[2-hydroxy-6-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 2-methylpropanoate

C30H37F3O5 — CID 155238658

IUPAC[2-hydroxy-6-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 2-methylpropanoate
SMILESCCCCCc1ccc(-c2cc3ccc(OCCCCC(O)COC(=O)C(C)C)cc3o2)c(C(F)(F)F)c1
InChIInChI=1S/C30H37F3O5/c1-4-5-6-9-21-11-14-25(26(16-21)30(31,32)33)28-17-22-12-13-24(18-27(22)38-28)36-15-8-7-10-23(34)19-37-29(35)20(2)3/h11-14,16-18,20,23,34H,4-10,15,19H2,1-3H3
InChIKeyOOYVEYOZVBQIGG-UHFFFAOYSA-N
MW534.62 g/mol
LogP7.96
Rot. Bonds14

About [2-hydroxy-6-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 2-methylpropanoate

[2-hydroxy-6-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 2-methylpropanoate (PubChem CID 155238658) has the molecular formula C30H37F3O5 and a molecular weight of 534.62 g/mol. Its IUPAC name is [2-hydroxy-6-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-hydroxy-6-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 2-methylpropanoate
PubChem CID155238658
Molecular FormulaC30H37F3O5
Molecular Weight534.62 g/mol
Exact Mass534.26
IUPAC Name[2-hydroxy-6-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 2-methylpropanoate
SMILESCCCCCc1ccc(-c2cc3ccc(OCCCCC(O)COC(=O)C(C)C)cc3o2)c(C(F)(F)F)c1
InChIInChI=1S/C30H37F3O5/c1-4-5-6-9-21-11-14-25(26(16-21)30(31,32)33)28-17-22-12-13-24(18-27(22)38-28)36-15-8-7-10-23(34)19-37-29(35)20(2)3/h11-14,16-18,20,23,34H,4-10,15,19H2,1-3H3
InChIKeyOOYVEYOZVBQIGG-UHFFFAOYSA-N
XLogP7.96
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.62
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-methyl-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]propyl] prop-2-enoate
CID 146390852
[3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] 2-methylpropanoate
CID 155266320
[4,5-dihydroxy-8-[[2-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate
CID 155238553
[8-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-4,5-dihydroxyoctyl] 4,4-dimethyl-2-propan-2-ylpentanoate
CID 155238766
[2-hydroxy-5-(hydroxymethyl)-6-[[2-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate
CID 155238636
[4,4,4-trifluoro-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl]butyl] 2-tert-butyl-3,3-dimethylbutanoate
CID 155262515
[4,4,4-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]butyl] 2,3-dimethylbutanoate
CID 146391460
[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-benzofuran-6-yl]oxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate
CID 146390592
7-methoxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one
CID 166685930
[3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxyoctyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 155262656

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-6-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 2-methylpropanoate?
The IUPAC name of [2-hydroxy-6-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 2-methylpropanoate (CID 155238658) is [2-hydroxy-6-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 2-methylpropanoate.
What is the SMILES notation for [2-hydroxy-6-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 2-methylpropanoate?
The canonical SMILES for [2-hydroxy-6-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 2-methylpropanoate is CCCCCc1ccc(-c2cc3ccc(OCCCCC(O)COC(=O)C(C)C)cc3o2)c(C(F)(F)F)c1.
What is the InChIKey of [2-hydroxy-6-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 2-methylpropanoate?
The InChIKey is OOYVEYOZVBQIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3O5/c1-4-5-6-9-21-11-14-25(26(16-21)30(31,32)33)28-17-22-12-13-24(18-27(22)38-28)36-15-8-7-10-23(34)19-37-29(35)20(2)3/h11-14,16-18,20,23,34H,4-10,15,19H2,1-3H3.
What are the key properties of [2-hydroxy-6-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 2-methylpropanoate?
[2-hydroxy-6-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 2-methylpropanoate has a molecular weight of 534.62 g/mol, XLogP of 7.96, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-6-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 2-methylpropanoate is sourced from PubChem (CID 155238658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).