(Z)-2-[4-[3-tert-butyl-5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid

C25H25F3O3S — CID 66896874

IUPAC(Z)-2-[4-[3-tert-butyl-5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid
SMILESC/C=C(/C(=O)O)c1cc2c(-c3cc(C)cc(C(C)(C)C)c3OCC(F)(F)F)cccc2s1
InChIInChI=1S/C25H25F3O3S/c1-6-15(23(29)30)21-12-17-16(8-7-9-20(17)32-21)18-10-14(2)11-19(24(3,4)5)22(18)31-13-25(26,27)28/h6-12H,13H2,1-5H3,(H,29,30)/b15-6+
InChIKeyJRBQIVJALMEECI-GIDUJCDVSA-N
MW462.53 g/mol
LogP7.60
Rot. Bonds5

About (Z)-2-[4-[3-tert-butyl-5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid

(Z)-2-[4-[3-tert-butyl-5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid (PubChem CID 66896874) has the molecular formula C25H25F3O3S and a molecular weight of 462.53 g/mol. Its IUPAC name is (Z)-2-[4-[3-tert-butyl-5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-[4-[3-tert-butyl-5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid
PubChem CID66896874
Molecular FormulaC25H25F3O3S
Molecular Weight462.53 g/mol
Exact Mass462.15
IUPAC Name(Z)-2-[4-[3-tert-butyl-5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid
SMILESC/C=C(/C(=O)O)c1cc2c(-c3cc(C)cc(C(C)(C)C)c3OCC(F)(F)F)cccc2s1
InChIInChI=1S/C25H25F3O3S/c1-6-15(23(29)30)21-12-17-16(8-7-9-20(17)32-21)18-10-14(2)11-19(24(3,4)5)22(18)31-13-25(26,27)28/h6-12H,13H2,1-5H3,(H,29,30)/b15-6+
InChIKeyJRBQIVJALMEECI-GIDUJCDVSA-N
XLogP7.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.53
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (Z)-2-[4-[3-tert-butyl-5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid?
The IUPAC name of (Z)-2-[4-[3-tert-butyl-5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid (CID 66896874) is (Z)-2-[4-[3-tert-butyl-5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid.
What is the SMILES notation for (Z)-2-[4-[3-tert-butyl-5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid?
The canonical SMILES for (Z)-2-[4-[3-tert-butyl-5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid is C/C=C(/C(=O)O)c1cc2c(-c3cc(C)cc(C(C)(C)C)c3OCC(F)(F)F)cccc2s1.
What is the InChIKey of (Z)-2-[4-[3-tert-butyl-5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid?
The InChIKey is JRBQIVJALMEECI-GIDUJCDVSA-N. The full InChI is InChI=1S/C25H25F3O3S/c1-6-15(23(29)30)21-12-17-16(8-7-9-20(17)32-21)18-10-14(2)11-19(24(3,4)5)22(18)31-13-25(26,27)28/h6-12H,13H2,1-5H3,(H,29,30)/b15-6+.
What are the key properties of (Z)-2-[4-[3-tert-butyl-5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid?
(Z)-2-[4-[3-tert-butyl-5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid has a molecular weight of 462.53 g/mol, XLogP of 7.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[4-[3-tert-butyl-5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid is sourced from PubChem (CID 66896874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).