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

C18H19F3O2 — CID 91398431

IUPAC5-cyclohexyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
SMILESO=C(O)C=CC=C(c1ccc(C(F)(F)F)cc1)C1CCCCC1
InChIInChI=1S/C18H19F3O2/c19-18(20,21)15-11-9-14(10-12-15)16(7-4-8-17(22)23)13-5-2-1-3-6-13/h4,7-13H,1-3,5-6H2,(H,22,23)
InChIKeyGIBYYEDOOLVPAM-UHFFFAOYSA-N
MW324.34 g/mol
LogP5.31
Rot. Bonds4

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

5-cyclohexyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid (PubChem CID 91398431) has the molecular formula C18H19F3O2 and a molecular weight of 324.34 g/mol. Its IUPAC name is 5-cyclohexyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name5-cyclohexyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
PubChem CID91398431
Molecular FormulaC18H19F3O2
Molecular Weight324.34 g/mol
Exact Mass324.13
IUPAC Name5-cyclohexyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
SMILESO=C(O)C=CC=C(c1ccc(C(F)(F)F)cc1)C1CCCCC1
InChIInChI=1S/C18H19F3O2/c19-18(20,21)15-11-9-14(10-12-15)16(7-4-8-17(22)23)13-5-2-1-3-6-13/h4,7-13H,1-3,5-6H2,(H,22,23)
InChIKeyGIBYYEDOOLVPAM-UHFFFAOYSA-N
XLogP5.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.34
LogP ≤ 55.31
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

5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 76533381
5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 91222081
(2E,4Z)-5-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 86633264
5-(6-piperidin-1-yl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 90933265
(2E,4Z)-5-(2-cyclobutyloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 87598621
(2E,4Z)-5-(3-cyclobutyloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 151033384
5-(2-piperidin-1-yl-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 91178919
5-(4-methylsulfanylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 90829348
[(2R)-2-cyclohexylaziridin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 102336297
5-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 91357045
1-cyclopentyl-2-[4-(trifluoromethyl)phenyl]ethanone
CID 62114725
(2E,4E)-5-(4-pyrrol-1-ylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 87598766

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
The IUPAC name of 5-cyclohexyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid (CID 91398431) is 5-cyclohexyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid.
What is the SMILES notation for 5-cyclohexyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
The canonical SMILES for 5-cyclohexyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid is O=C(O)C=CC=C(c1ccc(C(F)(F)F)cc1)C1CCCCC1.
What is the InChIKey of 5-cyclohexyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
The InChIKey is GIBYYEDOOLVPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3O2/c19-18(20,21)15-11-9-14(10-12-15)16(7-4-8-17(22)23)13-5-2-1-3-6-13/h4,7-13H,1-3,5-6H2,(H,22,23).
What are the key properties of 5-cyclohexyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
5-cyclohexyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid has a molecular weight of 324.34 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid is sourced from PubChem (CID 91398431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).