[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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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).