(E)-3-(4-chlorophenyl)-1-piperidin-1-ylprop-2-en-1-one

C14H16ClNO — CID 692385

IUPAC(E)-3-(4-chlorophenyl)-1-piperidin-1-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)cc1)N1CCCCC1
InChIInChI=1S/C14H16ClNO/c15-13-7-4-12(5-8-13)6-9-14(17)16-10-2-1-3-11-16/h4-9H,1-3,10-11H2/b9-6+
InChIKeyUCBCOMZMXLGOSD-RMKNXTFCSA-N
MW249.74 g/mol
LogP3.37
Rot. Bonds2

About (E)-3-(4-chlorophenyl)-1-piperidin-1-ylprop-2-en-1-one

(E)-3-(4-chlorophenyl)-1-piperidin-1-ylprop-2-en-1-one (PubChem CID 692385) has the molecular formula C14H16ClNO and a molecular weight of 249.74 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-1-piperidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-1-piperidin-1-ylprop-2-en-1-one
PubChem CID692385
Molecular FormulaC14H16ClNO
Molecular Weight249.74 g/mol
Exact Mass249.09
IUPAC Name(E)-3-(4-chlorophenyl)-1-piperidin-1-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)cc1)N1CCCCC1
InChIInChI=1S/C14H16ClNO/c15-13-7-4-12(5-8-13)6-9-14(17)16-10-2-1-3-11-16/h4-9H,1-3,10-11H2/b9-6+
InChIKeyUCBCOMZMXLGOSD-RMKNXTFCSA-N
XLogP3.37
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-1-piperidin-1-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(4-chlorophenyl)-1-piperidin-1-ylprop-2-en-1-one (CID 692385) is (E)-3-(4-chlorophenyl)-1-piperidin-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-1-piperidin-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chlorophenyl)-1-piperidin-1-ylprop-2-en-1-one is O=C(/C=C/c1ccc(Cl)cc1)N1CCCCC1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-1-piperidin-1-ylprop-2-en-1-one?
The InChIKey is UCBCOMZMXLGOSD-RMKNXTFCSA-N. The full InChI is InChI=1S/C14H16ClNO/c15-13-7-4-12(5-8-13)6-9-14(17)16-10-2-1-3-11-16/h4-9H,1-3,10-11H2/b9-6+.
What are the key properties of (E)-3-(4-chlorophenyl)-1-piperidin-1-ylprop-2-en-1-one?
(E)-3-(4-chlorophenyl)-1-piperidin-1-ylprop-2-en-1-one has a molecular weight of 249.74 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-1-piperidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 692385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).