(E)-3-[4-[3,5-ditert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid

C28H31F3O3S — CID 10207439

IUPAC(E)-3-[4-[3,5-ditert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3OCC(F)(F)F)cccc2s1
InChIInChI=1S/C28H31F3O3S/c1-16(11-24(32)33)23-14-19-18(9-8-10-22(19)35-23)20-12-17(26(2,3)4)13-21(27(5,6)7)25(20)34-15-28(29,30)31/h8-14H,15H2,1-7H3,(H,32,33)/b16-11+
InChIKeyXNZQZHPNELIADG-LFIBNONCSA-N
MW504.61 g/mol
LogP8.59
Rot. Bonds5

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

(E)-3-[4-[3,5-ditert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid (PubChem CID 10207439) has the molecular formula C28H31F3O3S and a molecular weight of 504.61 g/mol. Its IUPAC name is (E)-3-[4-[3,5-ditert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3,5-ditert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid
PubChem CID10207439
Molecular FormulaC28H31F3O3S
Molecular Weight504.61 g/mol
Exact Mass504.19
IUPAC Name(E)-3-[4-[3,5-ditert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3OCC(F)(F)F)cccc2s1
InChIInChI=1S/C28H31F3O3S/c1-16(11-24(32)33)23-14-19-18(9-8-10-22(19)35-23)20-12-17(26(2,3)4)13-21(27(5,6)7)25(20)34-15-28(29,30)31/h8-14H,15H2,1-7H3,(H,32,33)/b16-11+
InChIKeyXNZQZHPNELIADG-LFIBNONCSA-N
XLogP8.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.61
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[3,5-ditert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[3,5-ditert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid?
The IUPAC name of (E)-3-[4-[3,5-ditert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid (CID 10207439) is (E)-3-[4-[3,5-ditert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3,5-ditert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3,5-ditert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid is C/C(=C\C(=O)O)c1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3OCC(F)(F)F)cccc2s1.
What is the InChIKey of (E)-3-[4-[3,5-ditert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid?
The InChIKey is XNZQZHPNELIADG-LFIBNONCSA-N. The full InChI is InChI=1S/C28H31F3O3S/c1-16(11-24(32)33)23-14-19-18(9-8-10-22(19)35-23)20-12-17(26(2,3)4)13-21(27(5,6)7)25(20)34-15-28(29,30)31/h8-14H,15H2,1-7H3,(H,32,33)/b16-11+.
What are the key properties of (E)-3-[4-[3,5-ditert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid?
(E)-3-[4-[3,5-ditert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid has a molecular weight of 504.61 g/mol, XLogP of 8.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3,5-ditert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid is sourced from PubChem (CID 10207439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).