6-[(4E)-octa-4,7-dienyl]sulfanyl-2-(4-pentylphenyl)-1-benzofuran

C27H32OS — CID 154601606

IUPAC6-[(4E)-octa-4,7-dienyl]sulfanyl-2-(4-pentylphenyl)-1-benzofuran
SMILESC=CC/C=C/CCCSc1ccc2cc(-c3ccc(CCCCC)cc3)oc2c1
InChIInChI=1S/C27H32OS/c1-3-5-7-8-9-11-19-29-25-18-17-24-20-26(28-27(24)21-25)23-15-13-22(14-16-23)12-10-6-4-2/h3,7-8,13-18,20-21H,1,4-6,9-12,19H2,2H3/b8-7+
InChIKeyQJGZMPZROKQVKH-BQYQJAHWSA-N
MW404.62 g/mol
LogP8.84
Rot. Bonds12

About 6-[(4E)-octa-4,7-dienyl]sulfanyl-2-(4-pentylphenyl)-1-benzofuran

6-[(4E)-octa-4,7-dienyl]sulfanyl-2-(4-pentylphenyl)-1-benzofuran (PubChem CID 154601606) has the molecular formula C27H32OS and a molecular weight of 404.62 g/mol. Its IUPAC name is 6-[(4E)-octa-4,7-dienyl]sulfanyl-2-(4-pentylphenyl)-1-benzofuran.

Molecular Properties

Compound Name6-[(4E)-octa-4,7-dienyl]sulfanyl-2-(4-pentylphenyl)-1-benzofuran
PubChem CID154601606
Molecular FormulaC27H32OS
Molecular Weight404.62 g/mol
Exact Mass404.22
IUPAC Name6-[(4E)-octa-4,7-dienyl]sulfanyl-2-(4-pentylphenyl)-1-benzofuran
SMILESC=CC/C=C/CCCSc1ccc2cc(-c3ccc(CCCCC)cc3)oc2c1
InChIInChI=1S/C27H32OS/c1-3-5-7-8-9-11-19-29-25-18-17-24-20-26(28-27(24)21-25)23-15-13-22(14-16-23)12-10-6-4-2/h3,7-8,13-18,20-21H,1,4-6,9-12,19H2,2H3/b8-7+
InChIKeyQJGZMPZROKQVKH-BQYQJAHWSA-N
XLogP8.84
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.62
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-dimethyl-[(E)-8-[[2-(4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]oct-4-enoxy]silane
CID 154601598
1-decylsulfanyl-4-(4-pentylphenyl)benzene
CID 70386914
6,18-bis(4-dodecylphenyl)-5,17-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene
CID 58410843
6,16-bis(4-hexylphenyl)-7,11,15-trioxapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene
CID 156674973
[7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-4,4-difluoroheptyl] prop-2-enoate
CID 146390704
2-(2-ethyl-4-pentylphenyl)-6-methylsulfanyl-1-benzofuran
CID 155265744
2-but-3-enyl-6-(4-pentylphenyl)naphthalene
CID 139860505
1-[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]heptoxy]-2-methylprop-2-en-1-ol
CID 153139364
S-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]] N,N-dimethylcarbamothioate
CID 146390839
1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387626
7-methoxy-3-(4-pentylphenyl)sulfanylchromen-2-one
CID 126596678
7-(4-ethenoxy-2,4-dimethylpentan-2-yl)oxy-3-(4-pentylphenyl)chromen-2-one
CID 138735827

Frequently Asked Questions

What is the IUPAC name of 6-[(4E)-octa-4,7-dienyl]sulfanyl-2-(4-pentylphenyl)-1-benzofuran?
The IUPAC name of 6-[(4E)-octa-4,7-dienyl]sulfanyl-2-(4-pentylphenyl)-1-benzofuran (CID 154601606) is 6-[(4E)-octa-4,7-dienyl]sulfanyl-2-(4-pentylphenyl)-1-benzofuran.
What is the SMILES notation for 6-[(4E)-octa-4,7-dienyl]sulfanyl-2-(4-pentylphenyl)-1-benzofuran?
The canonical SMILES for 6-[(4E)-octa-4,7-dienyl]sulfanyl-2-(4-pentylphenyl)-1-benzofuran is C=CC/C=C/CCCSc1ccc2cc(-c3ccc(CCCCC)cc3)oc2c1.
What is the InChIKey of 6-[(4E)-octa-4,7-dienyl]sulfanyl-2-(4-pentylphenyl)-1-benzofuran?
The InChIKey is QJGZMPZROKQVKH-BQYQJAHWSA-N. The full InChI is InChI=1S/C27H32OS/c1-3-5-7-8-9-11-19-29-25-18-17-24-20-26(28-27(24)21-25)23-15-13-22(14-16-23)12-10-6-4-2/h3,7-8,13-18,20-21H,1,4-6,9-12,19H2,2H3/b8-7+.
What are the key properties of 6-[(4E)-octa-4,7-dienyl]sulfanyl-2-(4-pentylphenyl)-1-benzofuran?
6-[(4E)-octa-4,7-dienyl]sulfanyl-2-(4-pentylphenyl)-1-benzofuran has a molecular weight of 404.62 g/mol, XLogP of 8.84, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4E)-octa-4,7-dienyl]sulfanyl-2-(4-pentylphenyl)-1-benzofuran is sourced from PubChem (CID 154601606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).