(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one

C22H17Cl2NO2 — CID 5351434

IUPAC(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one
SMILESC=CC(=O)N1C/C(=C\c2ccc(Cl)cc2)C(=O)/C(=C/c2ccc(Cl)cc2)C1
InChIInChI=1S/C22H17Cl2NO2/c1-2-21(26)25-13-17(11-15-3-7-19(23)8-4-15)22(27)18(14-25)12-16-5-9-20(24)10-6-16/h2-12H,1,13-14H2/b17-11+,18-12+
InChIKeyUANWMDUDDVNHJV-JYFOCSDGSA-N
MW398.29 g/mol
LogP5.06
Rot. Bonds3

About (3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one

(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one (PubChem CID 5351434) has the molecular formula C22H17Cl2NO2 and a molecular weight of 398.29 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one
PubChem CID5351434
Molecular FormulaC22H17Cl2NO2
Molecular Weight398.29 g/mol
Exact Mass397.06
IUPAC Name(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one
SMILESC=CC(=O)N1C/C(=C\c2ccc(Cl)cc2)C(=O)/C(=C/c2ccc(Cl)cc2)C1
InChIInChI=1S/C22H17Cl2NO2/c1-2-21(26)25-13-17(11-15-3-7-19(23)8-4-15)22(27)18(14-25)12-16-5-9-20(24)10-6-16/h2-12H,1,13-14H2/b17-11+,18-12+
InChIKeyUANWMDUDDVNHJV-JYFOCSDGSA-N
XLogP5.06
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.29
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Piperidine, 1-(3-(4-chlorophenyl)-1-oxo-2-propenyl)-
CID 692385
Clefma
CID 46927962
(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-methylpiperidin-4-one
CID 1892847
N-(1-Phenylpropionyl)-4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridine
CID 3083457
(1-But-3-enoylpiperidin-3-yl)(4-chlorophenyl)methanone
CID 23723418
[4-(4-Chloro-benzoyl)-piperidin-1-yl]-phenyl-methanone
CID 1437817
(3E,5E)-3,5-dibenzylidene-1-prop-2-enoylpiperidin-4-one
CID 5351364
(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one
CID 5388807
(3E,5E)-3,5-Bis[(4-chlorophenyl)methylene]-4-piperidinone
CID 5469265
1-(4-Chloro-phenyl)-3-[4-(4-chloro-phenyl)-3,6-dihydro-2H-pyridin-1-yl]-propan-1-one
CID 10948383
(3E,5E)-3,5-Bis[(4-methylphenyl)methylidene]-1-(prop-2-enoyl)piperidin-4-one
CID 24796898
[1-(4-Chlorobenzoyl)piperidin-4-yl]-phenylmethanone
CID 2740738

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one (CID 5351434) is (3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one is C=CC(=O)N1C/C(=C\c2ccc(Cl)cc2)C(=O)/C(=C/c2ccc(Cl)cc2)C1.
What is the InChIKey of (3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one?
The InChIKey is UANWMDUDDVNHJV-JYFOCSDGSA-N. The full InChI is InChI=1S/C22H17Cl2NO2/c1-2-21(26)25-13-17(11-15-3-7-19(23)8-4-15)22(27)18(14-25)12-16-5-9-20(24)10-6-16/h2-12H,1,13-14H2/b17-11+,18-12+.
What are the key properties of (3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one?
(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one has a molecular weight of 398.29 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one is sourced from PubChem (CID 5351434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).