[2-hydroxy-3-[[2-[4-methyl-2-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]propyl] prop-2-enoate

C22H19F3O4S — CID 155005012

IUPAC[2-hydroxy-3-[[2-[4-methyl-2-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]propyl] prop-2-enoate
SMILESC=CC(=O)OCC(O)COc1ccc2cc(-c3ccc(C)cc3C(F)(F)F)sc2c1
InChIInChI=1S/C22H19F3O4S/c1-3-21(27)29-12-15(26)11-28-16-6-5-14-9-20(30-19(14)10-16)17-7-4-13(2)8-18(17)22(23,24)25/h3-10,15,26H,1,11-12H2,2H3
InChIKeyXLQKELPFMREECG-UHFFFAOYSA-N
MW436.45 g/mol
LogP5.36
Rot. Bonds7

About [2-hydroxy-3-[[2-[4-methyl-2-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]propyl] prop-2-enoate

[2-hydroxy-3-[[2-[4-methyl-2-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]propyl] prop-2-enoate (PubChem CID 155005012) has the molecular formula C22H19F3O4S and a molecular weight of 436.45 g/mol. Its IUPAC name is [2-hydroxy-3-[[2-[4-methyl-2-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]propyl] prop-2-enoate.

Molecular Properties

Compound Name[2-hydroxy-3-[[2-[4-methyl-2-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]propyl] prop-2-enoate
PubChem CID155005012
Molecular FormulaC22H19F3O4S
Molecular Weight436.45 g/mol
Exact Mass436.10
IUPAC Name[2-hydroxy-3-[[2-[4-methyl-2-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]propyl] prop-2-enoate
SMILESC=CC(=O)OCC(O)COc1ccc2cc(-c3ccc(C)cc3C(F)(F)F)sc2c1
InChIInChI=1S/C22H19F3O4S/c1-3-21(27)29-12-15(26)11-28-16-6-5-14-9-20(30-19(14)10-16)17-7-4-13(2)8-18(17)22(23,24)25/h3-10,15,26H,1,11-12H2,2H3
InChIKeyXLQKELPFMREECG-UHFFFAOYSA-N
XLogP5.36
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.45
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
[2-methyl-3-[(2-phenyl-1-benzothiophen-6-yl)oxy]propyl] prop-2-enoate
CID 157229196
(2-hydroxy-3-naphthalen-2-yloxypropyl) prop-2-enoate
CID 58021551
[2-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate
CID 146391389
[2-hydroxy-5-(hydroxymethyl)-6-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]hexyl] 2-tert-butyl-4,4-dimethylpentanoate
CID 155238642
1,3-bis[[2-(2-ethyl-4-methylphenyl)-1-benzothiophen-5-yl]oxy]propan-2-ol
CID 155236261
[8-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate
CID 146391108
7-[2-hydroxy-3-[3-(4-methylphenyl)-2-oxothiochromen-7-yl]oxypropoxy]-3-(4-methylphenyl)thiochromen-2-one
CID 155236230
[3-(4-fluorophenoxy)-2-hydroxypropyl] prop-2-enoate
CID 139559416
[3-(3,4-dibromophenoxy)-2-hydroxypropyl] prop-2-enoate
CID 101144744
[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
11-[3-[4-pentyl-2-(trifluoromethyl)phenyl]-2-sulfanylidenethiochromen-7-yl]oxyundecyl prop-2-enoate
CID 162487865

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[[2-[4-methyl-2-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]propyl] prop-2-enoate?
The IUPAC name of [2-hydroxy-3-[[2-[4-methyl-2-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]propyl] prop-2-enoate (CID 155005012) is [2-hydroxy-3-[[2-[4-methyl-2-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]propyl] prop-2-enoate.
What is the SMILES notation for [2-hydroxy-3-[[2-[4-methyl-2-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]propyl] prop-2-enoate?
The canonical SMILES for [2-hydroxy-3-[[2-[4-methyl-2-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]propyl] prop-2-enoate is C=CC(=O)OCC(O)COc1ccc2cc(-c3ccc(C)cc3C(F)(F)F)sc2c1.
What is the InChIKey of [2-hydroxy-3-[[2-[4-methyl-2-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]propyl] prop-2-enoate?
The InChIKey is XLQKELPFMREECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3O4S/c1-3-21(27)29-12-15(26)11-28-16-6-5-14-9-20(30-19(14)10-16)17-7-4-13(2)8-18(17)22(23,24)25/h3-10,15,26H,1,11-12H2,2H3.
What are the key properties of [2-hydroxy-3-[[2-[4-methyl-2-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]propyl] prop-2-enoate?
[2-hydroxy-3-[[2-[4-methyl-2-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]propyl] prop-2-enoate has a molecular weight of 436.45 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[[2-[4-methyl-2-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]propyl] prop-2-enoate is sourced from PubChem (CID 155005012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).