(2E,4Z)-5-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid

C17H12F3NO2 — CID 86633264

IUPAC(2E,4Z)-5-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
SMILESO=C(O)/C=C/C=C(\c1ccncc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H12F3NO2/c18-17(19,20)14-6-4-12(5-7-14)15(2-1-3-16(22)23)13-8-10-21-11-9-13/h1-11H,(H,22,23)/b3-1+,15-2-
InChIKeyXCFDTXSPUIVKMI-RAQHJASLSA-N
MW319.28 g/mol
LogP4.17
Rot. Bonds4

About (2E,4Z)-5-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid

(2E,4Z)-5-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid (PubChem CID 86633264) has the molecular formula C17H12F3NO2 and a molecular weight of 319.28 g/mol. Its IUPAC name is (2E,4Z)-5-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4Z)-5-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
PubChem CID86633264
Molecular FormulaC17H12F3NO2
Molecular Weight319.28 g/mol
Exact Mass319.08
IUPAC Name(2E,4Z)-5-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
SMILESO=C(O)/C=C/C=C(\c1ccncc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H12F3NO2/c18-17(19,20)14-6-4-12(5-7-14)15(2-1-3-16(22)23)13-8-10-21-11-9-13/h1-11H,(H,22,23)/b3-1+,15-2-
InChIKeyXCFDTXSPUIVKMI-RAQHJASLSA-N
XLogP4.17
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 54.17
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

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
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-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 91172090
(2E,4Z)-5-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 87598688
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
5-(2-piperidin-1-yl-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 91178919
5-(3-cyano-4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 91066712
5-phenyl-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 91238764

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-5-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
The IUPAC name of (2E,4Z)-5-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid (CID 86633264) is (2E,4Z)-5-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid.
What is the SMILES notation for (2E,4Z)-5-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
The canonical SMILES for (2E,4Z)-5-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid is O=C(O)/C=C/C=C(\c1ccncc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2E,4Z)-5-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
The InChIKey is XCFDTXSPUIVKMI-RAQHJASLSA-N. The full InChI is InChI=1S/C17H12F3NO2/c18-17(19,20)14-6-4-12(5-7-14)15(2-1-3-16(22)23)13-8-10-21-11-9-13/h1-11H,(H,22,23)/b3-1+,15-2-.
What are the key properties of (2E,4Z)-5-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
(2E,4Z)-5-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid has a molecular weight of 319.28 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-5-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid is sourced from PubChem (CID 86633264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).