4-[(E)-3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-3-propan-2-yloxy-2-(trifluoromethyl)benzoic acid

C21H19F3O4S — CID 68860296

IUPAC4-[(E)-3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-3-propan-2-yloxy-2-(trifluoromethyl)benzoic acid
SMILESCSc1ccc(C(=O)/C=C/c2ccc(C(=O)O)c(C(F)(F)F)c2OC(C)C)cc1
InChIInChI=1S/C21H19F3O4S/c1-12(2)28-19-14(6-10-16(20(26)27)18(19)21(22,23)24)7-11-17(25)13-4-8-15(29-3)9-5-13/h4-12H,1-3H3,(H,26,27)/b11-7+
InChIKeyZEJSCNHHKRMVIS-YRNVUSSQSA-N
MW424.44 g/mol
LogP5.81
Rot. Bonds7

About 4-[(E)-3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-3-propan-2-yloxy-2-(trifluoromethyl)benzoic acid

4-[(E)-3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-3-propan-2-yloxy-2-(trifluoromethyl)benzoic acid (PubChem CID 68860296) has the molecular formula C21H19F3O4S and a molecular weight of 424.44 g/mol. Its IUPAC name is 4-[(E)-3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-3-propan-2-yloxy-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-3-propan-2-yloxy-2-(trifluoromethyl)benzoic acid
PubChem CID68860296
Molecular FormulaC21H19F3O4S
Molecular Weight424.44 g/mol
Exact Mass424.10
IUPAC Name4-[(E)-3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-3-propan-2-yloxy-2-(trifluoromethyl)benzoic acid
SMILESCSc1ccc(C(=O)/C=C/c2ccc(C(=O)O)c(C(F)(F)F)c2OC(C)C)cc1
InChIInChI=1S/C21H19F3O4S/c1-12(2)28-19-14(6-10-16(20(26)27)18(19)21(22,23)24)7-11-17(25)13-4-8-15(29-3)9-5-13/h4-12H,1-3H3,(H,26,27)/b11-7+
InChIKeyZEJSCNHHKRMVIS-YRNVUSSQSA-N
XLogP5.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.44
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(E)-3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-3-propan-2-yloxy-2-(trifluoromethyl)benzoic 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 4-[(E)-3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-3-propan-2-yloxy-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[(E)-3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-3-propan-2-yloxy-2-(trifluoromethyl)benzoic acid (CID 68860296) is 4-[(E)-3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-3-propan-2-yloxy-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[(E)-3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-3-propan-2-yloxy-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[(E)-3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-3-propan-2-yloxy-2-(trifluoromethyl)benzoic acid is CSc1ccc(C(=O)/C=C/c2ccc(C(=O)O)c(C(F)(F)F)c2OC(C)C)cc1.
What is the InChIKey of 4-[(E)-3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-3-propan-2-yloxy-2-(trifluoromethyl)benzoic acid?
The InChIKey is ZEJSCNHHKRMVIS-YRNVUSSQSA-N. The full InChI is InChI=1S/C21H19F3O4S/c1-12(2)28-19-14(6-10-16(20(26)27)18(19)21(22,23)24)7-11-17(25)13-4-8-15(29-3)9-5-13/h4-12H,1-3H3,(H,26,27)/b11-7+.
What are the key properties of 4-[(E)-3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-3-propan-2-yloxy-2-(trifluoromethyl)benzoic acid?
4-[(E)-3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-3-propan-2-yloxy-2-(trifluoromethyl)benzoic acid has a molecular weight of 424.44 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-3-propan-2-yloxy-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 68860296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).