(2E,4Z)-5-(1-methyl-6-oxo-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid

C18H14F3NO3 — CID 87620953

IUPAC(2E,4Z)-5-(1-methyl-6-oxo-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
SMILESCn1cc(/C(=C\C=C\C(=O)O)c2ccc(C(F)(F)F)cc2)ccc1=O
InChIInChI=1S/C18H14F3NO3/c1-22-11-13(7-10-16(22)23)15(3-2-4-17(24)25)12-5-8-14(9-6-12)18(19,20)21/h2-11H,1H3,(H,24,25)/b4-2+,15-3-
InChIKeyMYQZFDHTEKGFQX-UPCYUODOSA-N
MW349.31 g/mol
LogP3.48
Rot. Bonds4

About (2E,4Z)-5-(1-methyl-6-oxo-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid

(2E,4Z)-5-(1-methyl-6-oxo-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid (PubChem CID 87620953) has the molecular formula C18H14F3NO3 and a molecular weight of 349.31 g/mol. Its IUPAC name is (2E,4Z)-5-(1-methyl-6-oxo-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4Z)-5-(1-methyl-6-oxo-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
PubChem CID87620953
Molecular FormulaC18H14F3NO3
Molecular Weight349.31 g/mol
Exact Mass349.09
IUPAC Name(2E,4Z)-5-(1-methyl-6-oxo-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
SMILESCn1cc(/C(=C\C=C\C(=O)O)c2ccc(C(F)(F)F)cc2)ccc1=O
InChIInChI=1S/C18H14F3NO3/c1-22-11-13(7-10-16(22)23)15(3-2-4-17(24)25)12-5-8-14(9-6-12)18(19,20)21/h2-11H,1H3,(H,24,25)/b4-2+,15-3-
InChIKeyMYQZFDHTEKGFQX-UPCYUODOSA-N
XLogP3.48
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-5-(1-methyl-6-oxo-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
The IUPAC name of (2E,4Z)-5-(1-methyl-6-oxo-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid (CID 87620953) is (2E,4Z)-5-(1-methyl-6-oxo-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid.
What is the SMILES notation for (2E,4Z)-5-(1-methyl-6-oxo-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
The canonical SMILES for (2E,4Z)-5-(1-methyl-6-oxo-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid is Cn1cc(/C(=C\C=C\C(=O)O)c2ccc(C(F)(F)F)cc2)ccc1=O.
What is the InChIKey of (2E,4Z)-5-(1-methyl-6-oxo-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
The InChIKey is MYQZFDHTEKGFQX-UPCYUODOSA-N. The full InChI is InChI=1S/C18H14F3NO3/c1-22-11-13(7-10-16(22)23)15(3-2-4-17(24)25)12-5-8-14(9-6-12)18(19,20)21/h2-11H,1H3,(H,24,25)/b4-2+,15-3-.
What are the key properties of (2E,4Z)-5-(1-methyl-6-oxo-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
(2E,4Z)-5-(1-methyl-6-oxo-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid has a molecular weight of 349.31 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-5-(1-methyl-6-oxo-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid is sourced from PubChem (CID 87620953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).