3-[(E)-3-(2-acetyl-5-methylphenyl)prop-1-enyl]piperidine-2,6-dione

C17H19NO3 — CID 174329889

IUPAC3-[(E)-3-(2-acetyl-5-methylphenyl)prop-1-enyl]piperidine-2,6-dione
SMILESCC(=O)c1ccc(C)cc1C/C=C/C1CCC(=O)NC1=O
InChIInChI=1S/C17H19NO3/c1-11-6-8-15(12(2)19)14(10-11)5-3-4-13-7-9-16(20)18-17(13)21/h3-4,6,8,10,13H,5,7,9H2,1-2H3,(H,18,20,21)/b4-3+
InChIKeyLQPZNWLSHDRNAR-ONEGZZNKSA-N
MW285.34 g/mol
LogP2.35
Rot. Bonds4

About 3-[(E)-3-(2-acetyl-5-methylphenyl)prop-1-enyl]piperidine-2,6-dione

3-[(E)-3-(2-acetyl-5-methylphenyl)prop-1-enyl]piperidine-2,6-dione (PubChem CID 174329889) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 3-[(E)-3-(2-acetyl-5-methylphenyl)prop-1-enyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[(E)-3-(2-acetyl-5-methylphenyl)prop-1-enyl]piperidine-2,6-dione
PubChem CID174329889
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name3-[(E)-3-(2-acetyl-5-methylphenyl)prop-1-enyl]piperidine-2,6-dione
SMILESCC(=O)c1ccc(C)cc1C/C=C/C1CCC(=O)NC1=O
InChIInChI=1S/C17H19NO3/c1-11-6-8-15(12(2)19)14(10-11)5-3-4-13-7-9-16(20)18-17(13)21/h3-4,6,8,10,13H,5,7,9H2,1-2H3,(H,18,20,21)/b4-3+
InChIKeyLQPZNWLSHDRNAR-ONEGZZNKSA-N
XLogP2.35
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(2-acetyl-5-methylphenyl)prop-1-enyl]piperidine-2,6-dione?
The IUPAC name of 3-[(E)-3-(2-acetyl-5-methylphenyl)prop-1-enyl]piperidine-2,6-dione (CID 174329889) is 3-[(E)-3-(2-acetyl-5-methylphenyl)prop-1-enyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[(E)-3-(2-acetyl-5-methylphenyl)prop-1-enyl]piperidine-2,6-dione?
The canonical SMILES for 3-[(E)-3-(2-acetyl-5-methylphenyl)prop-1-enyl]piperidine-2,6-dione is CC(=O)c1ccc(C)cc1C/C=C/C1CCC(=O)NC1=O.
What is the InChIKey of 3-[(E)-3-(2-acetyl-5-methylphenyl)prop-1-enyl]piperidine-2,6-dione?
The InChIKey is LQPZNWLSHDRNAR-ONEGZZNKSA-N. The full InChI is InChI=1S/C17H19NO3/c1-11-6-8-15(12(2)19)14(10-11)5-3-4-13-7-9-16(20)18-17(13)21/h3-4,6,8,10,13H,5,7,9H2,1-2H3,(H,18,20,21)/b4-3+.
What are the key properties of 3-[(E)-3-(2-acetyl-5-methylphenyl)prop-1-enyl]piperidine-2,6-dione?
3-[(E)-3-(2-acetyl-5-methylphenyl)prop-1-enyl]piperidine-2,6-dione has a molecular weight of 285.34 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(2-acetyl-5-methylphenyl)prop-1-enyl]piperidine-2,6-dione is sourced from PubChem (CID 174329889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).