12-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]dodecyl prop-2-enoate

C35H45F3O3S — CID 169045612

IUPAC12-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]dodecyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCCCCc1ccc2cc(-c3ccc(CCCCC)cc3OC(F)(F)F)sc2c1
InChIInChI=1S/C35H45F3O3S/c1-3-5-14-17-27-20-22-30(31(24-27)41-35(36,37)38)33-26-29-21-19-28(25-32(29)42-33)18-15-12-10-8-6-7-9-11-13-16-23-40-34(39)4-2/h4,19-22,24-26H,2-3,5-18,23H2,1H3
InChIKeyMAQRLEFTNARJCL-UHFFFAOYSA-N
MW602.80 g/mol
LogP11.37
Rot. Bonds20

About 12-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]dodecyl prop-2-enoate

12-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]dodecyl prop-2-enoate (PubChem CID 169045612) has the molecular formula C35H45F3O3S and a molecular weight of 602.80 g/mol. Its IUPAC name is 12-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]dodecyl prop-2-enoate.

Molecular Properties

Compound Name12-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]dodecyl prop-2-enoate
PubChem CID169045612
Molecular FormulaC35H45F3O3S
Molecular Weight602.80 g/mol
Exact Mass602.30
IUPAC Name12-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]dodecyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCCCCc1ccc2cc(-c3ccc(CCCCC)cc3OC(F)(F)F)sc2c1
InChIInChI=1S/C35H45F3O3S/c1-3-5-14-17-27-20-22-30(31(24-27)41-35(36,37)38)33-26-29-21-19-28(25-32(29)42-33)18-15-12-10-8-6-7-9-11-13-16-23-40-34(39)4-2/h4,19-22,24-26H,2-3,5-18,23H2,1H3
InChIKeyMAQRLEFTNARJCL-UHFFFAOYSA-N
XLogP11.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.80
LogP ≤ 511.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxymethyl]propyl] prop-2-enoate
CID 146391058
11-[3-[4-pentyl-2-(trifluoromethyl)phenyl]-2-sulfanylidenethiochromen-7-yl]oxyundecyl prop-2-enoate
CID 162487865
[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
[2-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate
CID 146391389
[2,4-dihydroxy-5-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]oxy]pentyl] 2-tert-butyl-4,4-dimethylpentanoate
CID 155238583
[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
[4,4-difluoro-7-[3-(2-methyl-4-pentylphenyl)-2-oxothiochromen-7-yl]oxyheptyl] prop-2-enoate
CID 161332132
[2-methyl-3-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate
CID 146391077
11-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]-3,4-dihydrochromen-7-yl]undecyl prop-2-enoate
CID 156632598
[3,3,4,4,5,5,6,6-octafluoro-8-[[2-(2-methoxy-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]octyl] 2-methylprop-2-enoate;[3,3,4,4,5,5,6,6-octafluoro-8-[[2-(2-methoxy-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]octyl] prop-2-enoate;bis([3,3,4,4,5,5,6,6-octafluoro-8-[[2-(2-methyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]octyl] 2-methylprop-2-enoate);[3,3,4,4,5,5,6,6-octafluoro-8-[[2-(2-methyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]octyl] prop-2-enoate;[3,3,4,4,5,5,6,6-octafluoro-8-[(2-pyridin-3-yl-1-benzothiophen-6-yl)oxy]octyl] 2-methylprop-2-enoate;[3,3,4,4,5,5,6,6-octafluoro-8-[(2-pyridin-3-yl-1-benzothiophen-6-yl)oxy]octyl] prop-2-enoate
CID 161258371
[3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] prop-2-enoate
CID 146390677
[2,2,3,3,4,4-hexafluoro-5-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-propan-2-ylindol-6-yl]oxypentyl] prop-2-enoate
CID 146390979

Frequently Asked Questions

What is the IUPAC name of 12-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]dodecyl prop-2-enoate?
The IUPAC name of 12-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]dodecyl prop-2-enoate (CID 169045612) is 12-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]dodecyl prop-2-enoate.
What is the SMILES notation for 12-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]dodecyl prop-2-enoate?
The canonical SMILES for 12-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]dodecyl prop-2-enoate is C=CC(=O)OCCCCCCCCCCCCc1ccc2cc(-c3ccc(CCCCC)cc3OC(F)(F)F)sc2c1.
What is the InChIKey of 12-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]dodecyl prop-2-enoate?
The InChIKey is MAQRLEFTNARJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45F3O3S/c1-3-5-14-17-27-20-22-30(31(24-27)41-35(36,37)38)33-26-29-21-19-28(25-32(29)42-33)18-15-12-10-8-6-7-9-11-13-16-23-40-34(39)4-2/h4,19-22,24-26H,2-3,5-18,23H2,1H3.
What are the key properties of 12-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]dodecyl prop-2-enoate?
12-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]dodecyl prop-2-enoate has a molecular weight of 602.80 g/mol, XLogP of 11.37, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]dodecyl prop-2-enoate is sourced from PubChem (CID 169045612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).