(2E,4E)-2-cyano-5-[2-(4-oxobutyl)-4-piperidin-1-ylphenyl]penta-2,4-dienoic acid

C21H24N2O3 — CID 88907108

IUPAC(2E,4E)-2-cyano-5-[2-(4-oxobutyl)-4-piperidin-1-ylphenyl]penta-2,4-dienoic acid
SMILESN#C/C(=C\C=C\c1ccc(N2CCCCC2)cc1CCCC=O)C(=O)O
InChIInChI=1S/C21H24N2O3/c22-16-19(21(25)26)9-6-8-17-10-11-20(23-12-3-1-4-13-23)15-18(17)7-2-5-14-24/h6,8-11,14-15H,1-5,7,12-13H2,(H,25,26)/b8-6+,19-9+
InChIKeyZJFLJHXFPLJYPD-GRHJKWIASA-N
MW352.43 g/mol
LogP3.75
Rot. Bonds8

About (2E,4E)-2-cyano-5-[2-(4-oxobutyl)-4-piperidin-1-ylphenyl]penta-2,4-dienoic acid

(2E,4E)-2-cyano-5-[2-(4-oxobutyl)-4-piperidin-1-ylphenyl]penta-2,4-dienoic acid (PubChem CID 88907108) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is (2E,4E)-2-cyano-5-[2-(4-oxobutyl)-4-piperidin-1-ylphenyl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-2-cyano-5-[2-(4-oxobutyl)-4-piperidin-1-ylphenyl]penta-2,4-dienoic acid
PubChem CID88907108
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name(2E,4E)-2-cyano-5-[2-(4-oxobutyl)-4-piperidin-1-ylphenyl]penta-2,4-dienoic acid
SMILESN#C/C(=C\C=C\c1ccc(N2CCCCC2)cc1CCCC=O)C(=O)O
InChIInChI=1S/C21H24N2O3/c22-16-19(21(25)26)9-6-8-17-10-11-20(23-12-3-1-4-13-23)15-18(17)7-2-5-14-24/h6,8-11,14-15H,1-5,7,12-13H2,(H,25,26)/b8-6+,19-9+
InChIKeyZJFLJHXFPLJYPD-GRHJKWIASA-N
XLogP3.75
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-cyano-5-[2-(4-oxobutyl)-4-piperidin-1-ylphenyl]penta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-2-cyano-5-[2-(4-oxobutyl)-4-piperidin-1-ylphenyl]penta-2,4-dienoic acid (CID 88907108) is (2E,4E)-2-cyano-5-[2-(4-oxobutyl)-4-piperidin-1-ylphenyl]penta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-2-cyano-5-[2-(4-oxobutyl)-4-piperidin-1-ylphenyl]penta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-2-cyano-5-[2-(4-oxobutyl)-4-piperidin-1-ylphenyl]penta-2,4-dienoic acid is N#C/C(=C\C=C\c1ccc(N2CCCCC2)cc1CCCC=O)C(=O)O.
What is the InChIKey of (2E,4E)-2-cyano-5-[2-(4-oxobutyl)-4-piperidin-1-ylphenyl]penta-2,4-dienoic acid?
The InChIKey is ZJFLJHXFPLJYPD-GRHJKWIASA-N. The full InChI is InChI=1S/C21H24N2O3/c22-16-19(21(25)26)9-6-8-17-10-11-20(23-12-3-1-4-13-23)15-18(17)7-2-5-14-24/h6,8-11,14-15H,1-5,7,12-13H2,(H,25,26)/b8-6+,19-9+.
What are the key properties of (2E,4E)-2-cyano-5-[2-(4-oxobutyl)-4-piperidin-1-ylphenyl]penta-2,4-dienoic acid?
(2E,4E)-2-cyano-5-[2-(4-oxobutyl)-4-piperidin-1-ylphenyl]penta-2,4-dienoic acid has a molecular weight of 352.43 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-cyano-5-[2-(4-oxobutyl)-4-piperidin-1-ylphenyl]penta-2,4-dienoic acid is sourced from PubChem (CID 88907108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).