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

C19H12F6O2 — CID 76533381

IUPAC5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
SMILESO=C(O)C=CC=C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H12F6O2/c20-18(21,22)14-8-4-12(5-9-14)16(2-1-3-17(26)27)13-6-10-15(11-7-13)19(23,24)25/h1-11H,(H,26,27)
InChIKeyAUWUDFITXWZVDA-UHFFFAOYSA-N
MW386.29 g/mol
LogP5.80
Rot. Bonds4

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

5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid (PubChem CID 76533381) has the molecular formula C19H12F6O2 and a molecular weight of 386.29 g/mol. Its IUPAC name is 5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
PubChem CID76533381
Molecular FormulaC19H12F6O2
Molecular Weight386.29 g/mol
Exact Mass386.07
IUPAC Name5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
SMILESO=C(O)C=CC=C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H12F6O2/c20-18(21,22)14-8-4-12(5-9-14)16(2-1-3-17(26)27)13-6-10-15(11-7-13)19(23,24)25/h1-11H,(H,26,27)
InChIKeyAUWUDFITXWZVDA-UHFFFAOYSA-N
XLogP5.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.29
LogP ≤ 55.80
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-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 86633264
5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 91222081
5-(4-methylsulfanylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 90829348
5-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 91357045
(2E,4E)-5-(4-pyrrol-1-ylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 87598766
(2E,4Z)-5-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 87598688
5-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 91172090
5-(3-cyano-4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 91066712
(2E,4Z)-5-(2-methyl-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 87600131
(2E,4E)-5-(2-methyl-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 87600132
5-phenyl-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 91238764
(2E,4Z)-5-(1-methylindol-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 87612008

Frequently Asked Questions

What is the IUPAC name of 5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
The IUPAC name of 5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid (CID 76533381) is 5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid.
What is the SMILES notation for 5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
The canonical SMILES for 5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid is O=C(O)C=CC=C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
The InChIKey is AUWUDFITXWZVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F6O2/c20-18(21,22)14-8-4-12(5-9-14)16(2-1-3-17(26)27)13-6-10-15(11-7-13)19(23,24)25/h1-11H,(H,26,27).
What are the key properties of 5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid has a molecular weight of 386.29 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid is sourced from PubChem (CID 76533381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).