2-(2-methoxy-5-thiophen-2-ylphenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

C21H15F3O2S — CID 58615732

IUPAC2-(2-methoxy-5-thiophen-2-ylphenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESC=C(C(=O)c1ccc(C(F)(F)F)cc1)c1cc(-c2cccs2)ccc1OC
InChIInChI=1S/C21H15F3O2S/c1-13(20(25)14-5-8-16(9-6-14)21(22,23)24)17-12-15(7-10-18(17)26-2)19-4-3-11-27-19/h3-12H,1H2,2H3
InChIKeyZEMVDSIYRYCSCF-UHFFFAOYSA-N
MW388.41 g/mol
LogP6.34
Rot. Bonds5

About 2-(2-methoxy-5-thiophen-2-ylphenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

2-(2-methoxy-5-thiophen-2-ylphenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 58615732) has the molecular formula C21H15F3O2S and a molecular weight of 388.41 g/mol. Its IUPAC name is 2-(2-methoxy-5-thiophen-2-ylphenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name2-(2-methoxy-5-thiophen-2-ylphenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID58615732
Molecular FormulaC21H15F3O2S
Molecular Weight388.41 g/mol
Exact Mass388.07
IUPAC Name2-(2-methoxy-5-thiophen-2-ylphenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESC=C(C(=O)c1ccc(C(F)(F)F)cc1)c1cc(-c2cccs2)ccc1OC
InChIInChI=1S/C21H15F3O2S/c1-13(20(25)14-5-8-16(9-6-14)21(22,23)24)17-12-15(7-10-18(17)26-2)19-4-3-11-27-19/h3-12H,1H2,2H3
InChIKeyZEMVDSIYRYCSCF-UHFFFAOYSA-N
XLogP6.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.41
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2-methoxy-5-thiophen-2-ylphenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one 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 2-(2-methoxy-5-thiophen-2-ylphenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of 2-(2-methoxy-5-thiophen-2-ylphenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 58615732) is 2-(2-methoxy-5-thiophen-2-ylphenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 2-(2-methoxy-5-thiophen-2-ylphenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for 2-(2-methoxy-5-thiophen-2-ylphenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is C=C(C(=O)c1ccc(C(F)(F)F)cc1)c1cc(-c2cccs2)ccc1OC.
What is the InChIKey of 2-(2-methoxy-5-thiophen-2-ylphenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is ZEMVDSIYRYCSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3O2S/c1-13(20(25)14-5-8-16(9-6-14)21(22,23)24)17-12-15(7-10-18(17)26-2)19-4-3-11-27-19/h3-12H,1H2,2H3.
What are the key properties of 2-(2-methoxy-5-thiophen-2-ylphenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
2-(2-methoxy-5-thiophen-2-ylphenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 388.41 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-5-thiophen-2-ylphenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 58615732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).