[4,5,7,8-tetrahydroxy-9-[[2-[5-pentyl-3-(trifluoromethoxy)furan-2-yl]-1-benzothiophen-6-yl]oxy]nonyl] prop-2-enoate

C30H37F3O9S — CID 155005049

IUPAC[4,5,7,8-tetrahydroxy-9-[[2-[5-pentyl-3-(trifluoromethoxy)furan-2-yl]-1-benzothiophen-6-yl]oxy]nonyl] prop-2-enoate
SMILESC=CC(=O)OCCCC(O)C(O)CC(O)C(O)COc1ccc2cc(-c3oc(CCCCC)cc3OC(F)(F)F)sc2c1
InChIInChI=1S/C30H37F3O9S/c1-3-5-6-8-20-14-25(42-30(31,32)33)29(41-20)27-13-18-10-11-19(15-26(18)43-27)40-17-24(37)23(36)16-22(35)21(34)9-7-12-39-28(38)4-2/h4,10-11,13-15,21-24,34-37H,2-3,5-9,12,16-17H2,1H3
InChIKeyFPAWTXLPXNPTKZ-UHFFFAOYSA-N
MW630.68 g/mol
LogP5.51
Rot. Bonds18

About [4,5,7,8-tetrahydroxy-9-[[2-[5-pentyl-3-(trifluoromethoxy)furan-2-yl]-1-benzothiophen-6-yl]oxy]nonyl] prop-2-enoate

[4,5,7,8-tetrahydroxy-9-[[2-[5-pentyl-3-(trifluoromethoxy)furan-2-yl]-1-benzothiophen-6-yl]oxy]nonyl] prop-2-enoate (PubChem CID 155005049) has the molecular formula C30H37F3O9S and a molecular weight of 630.68 g/mol. Its IUPAC name is [4,5,7,8-tetrahydroxy-9-[[2-[5-pentyl-3-(trifluoromethoxy)furan-2-yl]-1-benzothiophen-6-yl]oxy]nonyl] prop-2-enoate.

Molecular Properties

Compound Name[4,5,7,8-tetrahydroxy-9-[[2-[5-pentyl-3-(trifluoromethoxy)furan-2-yl]-1-benzothiophen-6-yl]oxy]nonyl] prop-2-enoate
PubChem CID155005049
Molecular FormulaC30H37F3O9S
Molecular Weight630.68 g/mol
Exact Mass630.21
IUPAC Name[4,5,7,8-tetrahydroxy-9-[[2-[5-pentyl-3-(trifluoromethoxy)furan-2-yl]-1-benzothiophen-6-yl]oxy]nonyl] prop-2-enoate
SMILESC=CC(=O)OCCCC(O)C(O)CC(O)C(O)COc1ccc2cc(-c3oc(CCCCC)cc3OC(F)(F)F)sc2c1
InChIInChI=1S/C30H37F3O9S/c1-3-5-6-8-20-14-25(42-30(31,32)33)29(41-20)27-13-18-10-11-19(15-26(18)43-27)40-17-24(37)23(36)16-22(35)21(34)9-7-12-39-28(38)4-2/h4,10-11,13-15,21-24,34-37H,2-3,5-9,12,16-17H2,1H3
InChIKeyFPAWTXLPXNPTKZ-UHFFFAOYSA-N
XLogP5.51
TPSA138.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.68
LogP ≤ 55.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4,5,7,8-tetrahydroxy-9-[[2-[5-pentyl-3-(trifluoromethoxy)furan-2-yl]-1-benzothiophen-6-yl]oxy]nonyl] prop-2-enoate with MolForge

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Related Compounds

[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
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-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate
CID 146391389
[2-hydroxy-3-[[2-[4-methyl-2-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]propyl] prop-2-enoate
CID 155005012
[3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxyoctyl] prop-2-enoate
CID 153306097
[2,4-dihydroxy-5-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]oxy]pentyl] 2-tert-butyl-4,4-dimethylpentanoate
CID 155238583
11-[3-[4-pentyl-2-(trifluoromethyl)phenyl]-2-sulfanylidenethiochromen-7-yl]oxyundecyl prop-2-enoate
CID 162487865
[4,4-difluoro-7-[3-(2-methyl-4-pentylphenyl)-2-oxothiochromen-7-yl]oxyheptyl] prop-2-enoate
CID 161332132
[4,5-dihydroxy-6-(1-methyl-2-phenylindol-6-yl)oxyhexyl] prop-2-enoate
CID 154601572
[8-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate
CID 146391108
[2-methyl-3-[(2-phenyl-1-benzothiophen-6-yl)oxy]propyl] prop-2-enoate
CID 157229196

Frequently Asked Questions

What is the IUPAC name of [4,5,7,8-tetrahydroxy-9-[[2-[5-pentyl-3-(trifluoromethoxy)furan-2-yl]-1-benzothiophen-6-yl]oxy]nonyl] prop-2-enoate?
The IUPAC name of [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) is [4,5,7,8-tetrahydroxy-9-[[2-[5-pentyl-3-(trifluoromethoxy)furan-2-yl]-1-benzothiophen-6-yl]oxy]nonyl] prop-2-enoate.
What is the SMILES notation for [4,5,7,8-tetrahydroxy-9-[[2-[5-pentyl-3-(trifluoromethoxy)furan-2-yl]-1-benzothiophen-6-yl]oxy]nonyl] prop-2-enoate?
The canonical SMILES for [4,5,7,8-tetrahydroxy-9-[[2-[5-pentyl-3-(trifluoromethoxy)furan-2-yl]-1-benzothiophen-6-yl]oxy]nonyl] prop-2-enoate is C=CC(=O)OCCCC(O)C(O)CC(O)C(O)COc1ccc2cc(-c3oc(CCCCC)cc3OC(F)(F)F)sc2c1.
What is the InChIKey of [4,5,7,8-tetrahydroxy-9-[[2-[5-pentyl-3-(trifluoromethoxy)furan-2-yl]-1-benzothiophen-6-yl]oxy]nonyl] prop-2-enoate?
The InChIKey is FPAWTXLPXNPTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3O9S/c1-3-5-6-8-20-14-25(42-30(31,32)33)29(41-20)27-13-18-10-11-19(15-26(18)43-27)40-17-24(37)23(36)16-22(35)21(34)9-7-12-39-28(38)4-2/h4,10-11,13-15,21-24,34-37H,2-3,5-9,12,16-17H2,1H3.
What are the key properties of [4,5,7,8-tetrahydroxy-9-[[2-[5-pentyl-3-(trifluoromethoxy)furan-2-yl]-1-benzothiophen-6-yl]oxy]nonyl] prop-2-enoate?
[4,5,7,8-tetrahydroxy-9-[[2-[5-pentyl-3-(trifluoromethoxy)furan-2-yl]-1-benzothiophen-6-yl]oxy]nonyl] prop-2-enoate has a molecular weight of 630.68 g/mol, XLogP of 5.51, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5,7,8-tetrahydroxy-9-[[2-[5-pentyl-3-(trifluoromethoxy)furan-2-yl]-1-benzothiophen-6-yl]oxy]nonyl] prop-2-enoate is sourced from PubChem (CID 155005049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).