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

C22H21Cl2NO — CID 6523018

IUPAC(3E,5E)-3,5-bis[(2-chlorophenyl)methylidene]-1-propylpiperidin-4-one
SMILESCCCN1C/C(=C\c2ccccc2Cl)C(=O)/C(=C/c2ccccc2Cl)C1
InChIInChI=1S/C22H21Cl2NO/c1-2-11-25-14-18(12-16-7-3-5-9-20(16)23)22(26)19(15-25)13-17-8-4-6-10-21(17)24/h3-10,12-13H,2,11,14-15H2,1H3/b18-12+,19-13+
InChIKeyLFXTZVSZMVGFOZ-KLCVKJMQSA-N
MW386.32 g/mol
LogP5.76
Rot. Bonds4

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

(3E,5E)-3,5-bis[(2-chlorophenyl)methylidene]-1-propylpiperidin-4-one (PubChem CID 6523018) has the molecular formula C22H21Cl2NO and a molecular weight of 386.32 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(2-chlorophenyl)methylidene]-1-propylpiperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(2-chlorophenyl)methylidene]-1-propylpiperidin-4-one
PubChem CID6523018
Molecular FormulaC22H21Cl2NO
Molecular Weight386.32 g/mol
Exact Mass385.10
IUPAC Name(3E,5E)-3,5-bis[(2-chlorophenyl)methylidene]-1-propylpiperidin-4-one
SMILESCCCN1C/C(=C\c2ccccc2Cl)C(=O)/C(=C/c2ccccc2Cl)C1
InChIInChI=1S/C22H21Cl2NO/c1-2-11-25-14-18(12-16-7-3-5-9-20(16)23)22(26)19(15-25)13-17-8-4-6-10-21(17)24/h3-10,12-13H,2,11,14-15H2,1H3/b18-12+,19-13+
InChIKeyLFXTZVSZMVGFOZ-KLCVKJMQSA-N
XLogP5.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.32
LogP ≤ 55.76
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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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[(2-chlorophenyl)methylidene]-1-propylpiperidin-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(2-chlorophenyl)methylidene]-1-propylpiperidin-4-one (CID 6523018) is (3E,5E)-3,5-bis[(2-chlorophenyl)methylidene]-1-propylpiperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(2-chlorophenyl)methylidene]-1-propylpiperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(2-chlorophenyl)methylidene]-1-propylpiperidin-4-one is CCCN1C/C(=C\c2ccccc2Cl)C(=O)/C(=C/c2ccccc2Cl)C1.
What is the InChIKey of (3E,5E)-3,5-bis[(2-chlorophenyl)methylidene]-1-propylpiperidin-4-one?
The InChIKey is LFXTZVSZMVGFOZ-KLCVKJMQSA-N. The full InChI is InChI=1S/C22H21Cl2NO/c1-2-11-25-14-18(12-16-7-3-5-9-20(16)23)22(26)19(15-25)13-17-8-4-6-10-21(17)24/h3-10,12-13H,2,11,14-15H2,1H3/b18-12+,19-13+.
What are the key properties of (3E,5E)-3,5-bis[(2-chlorophenyl)methylidene]-1-propylpiperidin-4-one?
(3E,5E)-3,5-bis[(2-chlorophenyl)methylidene]-1-propylpiperidin-4-one has a molecular weight of 386.32 g/mol, XLogP of 5.76, 4 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[(2-chlorophenyl)methylidene]-1-propylpiperidin-4-one is sourced from PubChem (CID 6523018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).