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

C14H16ClNO — CID 877875

IUPAC(E)-1-(4-chlorophenyl)-3-piperidin-1-ylprop-2-en-1-one
SMILESO=C(/C=C/N1CCCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C14H16ClNO/c15-13-6-4-12(5-7-13)14(17)8-11-16-9-2-1-3-10-16/h4-8,11H,1-3,9-10H2/b11-8+
InChIKeyXZLGWUCCMKKEFM-DHZHZOJOSA-N
MW249.74 g/mol
LogP3.52
Rot. Bonds3

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

(E)-1-(4-chlorophenyl)-3-piperidin-1-ylprop-2-en-1-one (PubChem CID 877875) has the molecular formula C14H16ClNO and a molecular weight of 249.74 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-3-piperidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-3-piperidin-1-ylprop-2-en-1-one
PubChem CID877875
Molecular FormulaC14H16ClNO
Molecular Weight249.74 g/mol
Exact Mass249.09
IUPAC Name(E)-1-(4-chlorophenyl)-3-piperidin-1-ylprop-2-en-1-one
SMILESO=C(/C=C/N1CCCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C14H16ClNO/c15-13-6-4-12(5-7-13)14(17)8-11-16-9-2-1-3-10-16/h4-8,11H,1-3,9-10H2/b11-8+
InChIKeyXZLGWUCCMKKEFM-DHZHZOJOSA-N
XLogP3.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-(4-chlorophenyl)-3-[4-(4-chlorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 92903828
(E)-1-(4-chlorophenyl)-3-[4-(4-chlorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 1046805
1-(4-phenylphenyl)-3-piperidin-1-ylprop-2-en-1-one
CID 1322238
(2Z,4Z)-1-(4-chlorophenyl)-4-methyl-5-piperidin-1-ylpenta-2,4-dien-1-one
CID 134868213
3-(azepan-1-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 4775984
(E)-1-(1,3-benzodioxol-5-yl)-3-piperidin-1-ylprop-2-en-1-one
CID 122378248
(E)-1-(4-chloro-2-pyridinyl)-3-piperidin-1-ylprop-2-en-1-one
CID 176871272
1-(4-chlorophenyl)-2-cyclohexylideneethanone
CID 103457870
3-piperidin-1-yl-1-quinolin-3-ylprop-2-en-1-one
CID 68717094
1-(4-chlorophenyl)-3-(2-pyrrolidin-1-yl-3H-inden-1-yl)prop-2-en-1-one
CID 4140745
(E)-1-(4-chlorophenyl)-3-pyrrolidin-1-ylpent-2-en-1-one
CID 122389564
(E)-1-(3-methoxyphenyl)-3-pyrrolidin-1-ylprop-2-en-1-one
CID 10955405

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-3-piperidin-1-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-3-piperidin-1-ylprop-2-en-1-one (CID 877875) is (E)-1-(4-chlorophenyl)-3-piperidin-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-3-piperidin-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-3-piperidin-1-ylprop-2-en-1-one is O=C(/C=C/N1CCCCC1)c1ccc(Cl)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-3-piperidin-1-ylprop-2-en-1-one?
The InChIKey is XZLGWUCCMKKEFM-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H16ClNO/c15-13-6-4-12(5-7-13)14(17)8-11-16-9-2-1-3-10-16/h4-8,11H,1-3,9-10H2/b11-8+.
What are the key properties of (E)-1-(4-chlorophenyl)-3-piperidin-1-ylprop-2-en-1-one?
(E)-1-(4-chlorophenyl)-3-piperidin-1-ylprop-2-en-1-one has a molecular weight of 249.74 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-3-piperidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 877875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).