[4,5-dihydroxy-8-[[2-[5-(3-hydroxypropyl)-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate

C28H33F3O8S — CID 155238546

IUPAC[4,5-dihydroxy-8-[[2-[5-(3-hydroxypropyl)-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC(O)C(O)CCCOc1ccc2cc(-c3sc(CCCO)cc3OC(F)(F)F)oc2c1
InChIInChI=1S/C28H33F3O8S/c1-17(2)27(35)37-13-5-8-22(34)21(33)7-4-12-36-19-10-9-18-14-24(38-23(18)15-19)26-25(39-28(29,30)31)16-20(40-26)6-3-11-32/h9-10,14-16,21-22,32-34H,1,3-8,11-13H2,2H3
InChIKeyBMKORIKEFNTLQG-UHFFFAOYSA-N
MW586.63 g/mol
LogP5.77
Rot. Bonds16

About [4,5-dihydroxy-8-[[2-[5-(3-hydroxypropyl)-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate

[4,5-dihydroxy-8-[[2-[5-(3-hydroxypropyl)-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate (PubChem CID 155238546) has the molecular formula C28H33F3O8S and a molecular weight of 586.63 g/mol. Its IUPAC name is [4,5-dihydroxy-8-[[2-[5-(3-hydroxypropyl)-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4,5-dihydroxy-8-[[2-[5-(3-hydroxypropyl)-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate
PubChem CID155238546
Molecular FormulaC28H33F3O8S
Molecular Weight586.63 g/mol
Exact Mass586.18
IUPAC Name[4,5-dihydroxy-8-[[2-[5-(3-hydroxypropyl)-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC(O)C(O)CCCOc1ccc2cc(-c3sc(CCCO)cc3OC(F)(F)F)oc2c1
InChIInChI=1S/C28H33F3O8S/c1-17(2)27(35)37-13-5-8-22(34)21(33)7-4-12-36-19-10-9-18-14-24(38-23(18)15-19)26-25(39-28(29,30)31)16-20(40-26)6-3-11-32/h9-10,14-16,21-22,32-34H,1,3-8,11-13H2,2H3
InChIKeyBMKORIKEFNTLQG-UHFFFAOYSA-N
XLogP5.77
TPSA118.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.63
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4,5-dihydroxy-8-[[2-[5-(3-hydroxypropyl)-1-methyl-3-(trifluoromethoxy)pyrrol-2-yl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate
CID 155238757
[4-hydroxy-8-[[2-[5-(3-hydroxypropyl)-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-yl]oxy]-5-nitrosooctyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 155238667
[4,5-dihydroxy-8-[[2-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate
CID 155238553
[2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran-6-yl]oxymethyl 2-methylprop-2-enoate
CID 153303464
2-[5-pentyl-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-ol
CID 166777136
[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
2-[5-pentyl-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-thiol
CID 166777110
[4,5,7,8-tetrahydroxy-9-[[2-[5-pentyl-3-(trifluoromethoxy)furan-2-yl]-1-benzofuran-6-yl]oxy]nonyl] 4-amino-2-(2-aminopropan-2-yl)-4-methylpentanoate
CID 154029958
[3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxyoctyl] 2-methylprop-2-enoate
CID 153306075
[4,5-dihydroxy-8-[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]octyl] 2-methylprop-2-enoate
CID 154601477
[3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] 2-methylprop-2-enoate
CID 146390674

Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-8-[[2-[5-(3-hydroxypropyl)-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate?
The IUPAC name of [4,5-dihydroxy-8-[[2-[5-(3-hydroxypropyl)-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate (CID 155238546) is [4,5-dihydroxy-8-[[2-[5-(3-hydroxypropyl)-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4,5-dihydroxy-8-[[2-[5-(3-hydroxypropyl)-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate?
The canonical SMILES for [4,5-dihydroxy-8-[[2-[5-(3-hydroxypropyl)-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCCC(O)C(O)CCCOc1ccc2cc(-c3sc(CCCO)cc3OC(F)(F)F)oc2c1.
What is the InChIKey of [4,5-dihydroxy-8-[[2-[5-(3-hydroxypropyl)-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate?
The InChIKey is BMKORIKEFNTLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3O8S/c1-17(2)27(35)37-13-5-8-22(34)21(33)7-4-12-36-19-10-9-18-14-24(38-23(18)15-19)26-25(39-28(29,30)31)16-20(40-26)6-3-11-32/h9-10,14-16,21-22,32-34H,1,3-8,11-13H2,2H3.
What are the key properties of [4,5-dihydroxy-8-[[2-[5-(3-hydroxypropyl)-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate?
[4,5-dihydroxy-8-[[2-[5-(3-hydroxypropyl)-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate has a molecular weight of 586.63 g/mol, XLogP of 5.77, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dihydroxy-8-[[2-[5-(3-hydroxypropyl)-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate is sourced from PubChem (CID 155238546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).