5-phenyl-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoic acid

C18H13F3O2 — CID 91238764

IUPAC5-phenyl-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
SMILESO=C(O)C=CC=C(c1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H13F3O2/c19-18(20,21)15-9-4-8-14(12-15)16(10-5-11-17(22)23)13-6-2-1-3-7-13/h1-12H,(H,22,23)
InChIKeyBQLJKERVGYJYAE-UHFFFAOYSA-N
MW318.29 g/mol
LogP4.78
Rot. Bonds4

About 5-phenyl-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoic acid

5-phenyl-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoic acid (PubChem CID 91238764) has the molecular formula C18H13F3O2 and a molecular weight of 318.29 g/mol. Its IUPAC name is 5-phenyl-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name5-phenyl-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
PubChem CID91238764
Molecular FormulaC18H13F3O2
Molecular Weight318.29 g/mol
Exact Mass318.09
IUPAC Name5-phenyl-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
SMILESO=C(O)C=CC=C(c1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H13F3O2/c19-18(20,21)15-9-4-8-14(12-15)16(10-5-11-17(22)23)13-6-2-1-3-7-13/h1-12H,(H,22,23)
InChIKeyBQLJKERVGYJYAE-UHFFFAOYSA-N
XLogP4.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E,4Z)-5-bromo-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 87620055
5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 76533381
(2E,4Z)-5-(3-cyclobutyloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 151033384
(2E,4Z)-5-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 86633264
(2E)-1-thiomorpholin-4-yl-5,5-bis[3-(trifluoromethyl)phenyl]penta-2,4-dien-1-one
CID 25059376
(2E,4E)-5-phenyl-5-[4-(trifluoromethoxy)phenyl]penta-2,4-dienoic acid
CID 87598874
5-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 91357045
5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 91222081
(2E,4E)-5-(4-pyrrol-1-ylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 87598766
(2E,4Z)-5-(2-methyl-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 87600131
5-(3-cyano-4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 91066712
(2E,4E)-5-(2-methyl-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 87600132

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
The IUPAC name of 5-phenyl-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoic acid (CID 91238764) is 5-phenyl-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoic acid.
What is the SMILES notation for 5-phenyl-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
The canonical SMILES for 5-phenyl-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoic acid is O=C(O)C=CC=C(c1ccccc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-phenyl-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
The InChIKey is BQLJKERVGYJYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3O2/c19-18(20,21)15-9-4-8-14(12-15)16(10-5-11-17(22)23)13-6-2-1-3-7-13/h1-12H,(H,22,23).
What are the key properties of 5-phenyl-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
5-phenyl-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoic acid has a molecular weight of 318.29 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoic acid is sourced from PubChem (CID 91238764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).