5-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid

C18H14F3NO2 — CID 91172090

IUPAC5-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
SMILESCc1ccc(C(=CC=CC(=O)O)c2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C18H14F3NO2/c1-12-5-6-14(11-22-12)16(3-2-4-17(23)24)13-7-9-15(10-8-13)18(19,20)21/h2-11H,1H3,(H,23,24)
InChIKeyYAVWWOHYMVQXFT-UHFFFAOYSA-N
MW333.31 g/mol
LogP4.48
Rot. Bonds4

About 5-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid

5-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid (PubChem CID 91172090) has the molecular formula C18H14F3NO2 and a molecular weight of 333.31 g/mol. Its IUPAC name is 5-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name5-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
PubChem CID91172090
Molecular FormulaC18H14F3NO2
Molecular Weight333.31 g/mol
Exact Mass333.10
IUPAC Name5-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
SMILESCc1ccc(C(=CC=CC(=O)O)c2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C18H14F3NO2/c1-12-5-6-14(11-22-12)16(3-2-4-17(23)24)13-7-9-15(10-8-13)18(19,20)21/h2-11H,1H3,(H,23,24)
InChIKeyYAVWWOHYMVQXFT-UHFFFAOYSA-N
XLogP4.48
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 54.48
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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Related Compounds

(2E,4Z)-5-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 87598688
5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 76533381
(2E,4E)-5-(2-methyl-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 87600132
(2E,4Z)-5-(2-methyl-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 87600131
(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
5-(4-methylsulfanylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 90829348
(2E,4E)-5-[6-(4-methoxybutan-2-yl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 87621144
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
5-(3-cyano-4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 91066712

Frequently Asked Questions

What is the IUPAC name of 5-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
The IUPAC name of 5-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid (CID 91172090) is 5-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid.
What is the SMILES notation for 5-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
The canonical SMILES for 5-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid is Cc1ccc(C(=CC=CC(=O)O)c2ccc(C(F)(F)F)cc2)cn1.
What is the InChIKey of 5-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
The InChIKey is YAVWWOHYMVQXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO2/c1-12-5-6-14(11-22-12)16(3-2-4-17(23)24)13-7-9-15(10-8-13)18(19,20)21/h2-11H,1H3,(H,23,24).
What are the key properties of 5-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
5-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid has a molecular weight of 333.31 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid is sourced from PubChem (CID 91172090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).