[8-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-4,5-dihydroxyoctyl] 4,4-dimethyl-2-propan-2-ylpentanoate

C39H58O6 — CID 155238766

IUPAC[8-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-4,5-dihydroxyoctyl] 4,4-dimethyl-2-propan-2-ylpentanoate
SMILESCCCCCc1ccc(-c2cc3ccc(OCCCC(O)C(O)CCCOC(=O)C(CC(C)(C)C)C(C)C)cc3o2)c(CC)c1
InChIInChI=1S/C39H58O6/c1-8-10-11-14-28-17-20-32(29(9-2)23-28)37-24-30-18-19-31(25-36(30)45-37)43-21-12-15-34(40)35(41)16-13-22-44-38(42)33(27(3)4)26-39(5,6)7/h17-20,23-25,27,33-35,40-41H,8-16,21-22,26H2,1-7H3
InChIKeyHCLPAKHXLWQGGJ-UHFFFAOYSA-N
MW622.89 g/mol
LogP9.31
Rot. Bonds19

About [8-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-4,5-dihydroxyoctyl] 4,4-dimethyl-2-propan-2-ylpentanoate

[8-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-4,5-dihydroxyoctyl] 4,4-dimethyl-2-propan-2-ylpentanoate (PubChem CID 155238766) has the molecular formula C39H58O6 and a molecular weight of 622.89 g/mol. Its IUPAC name is [8-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-4,5-dihydroxyoctyl] 4,4-dimethyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name[8-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-4,5-dihydroxyoctyl] 4,4-dimethyl-2-propan-2-ylpentanoate
PubChem CID155238766
Molecular FormulaC39H58O6
Molecular Weight622.89 g/mol
Exact Mass622.42
IUPAC Name[8-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-4,5-dihydroxyoctyl] 4,4-dimethyl-2-propan-2-ylpentanoate
SMILESCCCCCc1ccc(-c2cc3ccc(OCCCC(O)C(O)CCCOC(=O)C(CC(C)(C)C)C(C)C)cc3o2)c(CC)c1
InChIInChI=1S/C39H58O6/c1-8-10-11-14-28-17-20-32(29(9-2)23-28)37-24-30-18-19-31(25-36(30)45-37)43-21-12-15-34(40)35(41)16-13-22-44-38(42)33(27(3)4)26-39(5,6)7/h17-20,23-25,27,33-35,40-41H,8-16,21-22,26H2,1-7H3
InChIKeyHCLPAKHXLWQGGJ-UHFFFAOYSA-N
XLogP9.31
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.89
LogP ≤ 59.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4,5-dihydroxy-8-[(2-phenyl-1-benzofuran-6-yl)oxy]octyl] 2-tert-butyl-4,4-dimethylpentanoate
CID 155238656
[4,5-dihydroxy-8-[4-(6-pentyl-1-benzofuran-2-yl)phenoxy]octyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 155238643
[7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate
CID 146390592
[2-hydroxy-6-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 2-methylpropanoate
CID 155238658
12-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxydodecyl prop-2-enoate
CID 162487863
[4,5-dihydroxy-8-[[2-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate
CID 155238553
[4,5-dihydroxy-8-[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]octyl] 2-methylprop-2-enoate
CID 154601477
[4,5-dihydroxy-8-[(2-phenyl-1-benzofuran-6-yl)oxy]octyl] 2,2-dimethylbutanoate
CID 154601562
1,5-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]pentan-3-yloxymethyl prop-2-enoate
CID 153454794
[3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] 2-methylpropanoate
CID 155266320
[3-[[3-[1,7-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate
CID 153454786
7-[6-[diethoxy(methyl)silyl]-3,4-difluorohexoxy]-3-(2-ethyl-4-pentylphenyl)chromen-2-one
CID 153305950

Frequently Asked Questions

What is the IUPAC name of [8-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-4,5-dihydroxyoctyl] 4,4-dimethyl-2-propan-2-ylpentanoate?
The IUPAC name of [8-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-4,5-dihydroxyoctyl] 4,4-dimethyl-2-propan-2-ylpentanoate (CID 155238766) is [8-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-4,5-dihydroxyoctyl] 4,4-dimethyl-2-propan-2-ylpentanoate.
What is the SMILES notation for [8-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-4,5-dihydroxyoctyl] 4,4-dimethyl-2-propan-2-ylpentanoate?
The canonical SMILES for [8-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-4,5-dihydroxyoctyl] 4,4-dimethyl-2-propan-2-ylpentanoate is CCCCCc1ccc(-c2cc3ccc(OCCCC(O)C(O)CCCOC(=O)C(CC(C)(C)C)C(C)C)cc3o2)c(CC)c1.
What is the InChIKey of [8-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-4,5-dihydroxyoctyl] 4,4-dimethyl-2-propan-2-ylpentanoate?
The InChIKey is HCLPAKHXLWQGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H58O6/c1-8-10-11-14-28-17-20-32(29(9-2)23-28)37-24-30-18-19-31(25-36(30)45-37)43-21-12-15-34(40)35(41)16-13-22-44-38(42)33(27(3)4)26-39(5,6)7/h17-20,23-25,27,33-35,40-41H,8-16,21-22,26H2,1-7H3.
What are the key properties of [8-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-4,5-dihydroxyoctyl] 4,4-dimethyl-2-propan-2-ylpentanoate?
[8-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-4,5-dihydroxyoctyl] 4,4-dimethyl-2-propan-2-ylpentanoate has a molecular weight of 622.89 g/mol, XLogP of 9.31, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-4,5-dihydroxyoctyl] 4,4-dimethyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 155238766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).