5-(4-methylsulfanylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid

C19H15F3O2S — CID 90829348

IUPAC5-(4-methylsulfanylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
SMILESCSc1ccc(C(=CC=CC(=O)O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C19H15F3O2S/c1-25-16-11-7-14(8-12-16)17(3-2-4-18(23)24)13-5-9-15(10-6-13)19(20,21)22/h2-12H,1H3,(H,23,24)
InChIKeyOZTOTOGCWLQARQ-UHFFFAOYSA-N
MW364.39 g/mol
LogP5.50
Rot. Bonds5

About 5-(4-methylsulfanylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid

5-(4-methylsulfanylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid (PubChem CID 90829348) has the molecular formula C19H15F3O2S and a molecular weight of 364.39 g/mol. Its IUPAC name is 5-(4-methylsulfanylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name5-(4-methylsulfanylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
PubChem CID90829348
Molecular FormulaC19H15F3O2S
Molecular Weight364.39 g/mol
Exact Mass364.07
IUPAC Name5-(4-methylsulfanylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
SMILESCSc1ccc(C(=CC=CC(=O)O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C19H15F3O2S/c1-25-16-11-7-14(8-12-16)17(3-2-4-18(23)24)13-5-9-15(10-6-13)19(20,21)22/h2-12H,1H3,(H,23,24)
InChIKeyOZTOTOGCWLQARQ-UHFFFAOYSA-N
XLogP5.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.39
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfanylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
The IUPAC name of 5-(4-methylsulfanylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid (CID 90829348) is 5-(4-methylsulfanylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid.
What is the SMILES notation for 5-(4-methylsulfanylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
The canonical SMILES for 5-(4-methylsulfanylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid is CSc1ccc(C(=CC=CC(=O)O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 5-(4-methylsulfanylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
The InChIKey is OZTOTOGCWLQARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3O2S/c1-25-16-11-7-14(8-12-16)17(3-2-4-18(23)24)13-5-9-15(10-6-13)19(20,21)22/h2-12H,1H3,(H,23,24).
What are the key properties of 5-(4-methylsulfanylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
5-(4-methylsulfanylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid has a molecular weight of 364.39 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfanylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid is sourced from PubChem (CID 90829348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).