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

C20H17Cl2NO — CID 1109367

IUPAC3,5-bis[(2-chlorophenyl)methylidene]-1-methylpiperidin-4-one
SMILESCN1CC(=Cc2ccccc2Cl)C(=O)C(=Cc2ccccc2Cl)C1
InChIInChI=1S/C20H17Cl2NO/c1-23-12-16(10-14-6-2-4-8-18(14)21)20(24)17(13-23)11-15-7-3-5-9-19(15)22/h2-11H,12-13H2,1H3
InChIKeyMWLWIHNJMRZSMD-UHFFFAOYSA-N
MW358.27 g/mol
LogP4.97
Rot. Bonds2

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

3,5-bis[(2-chlorophenyl)methylidene]-1-methylpiperidin-4-one (PubChem CID 1109367) has the molecular formula C20H17Cl2NO and a molecular weight of 358.27 g/mol. Its IUPAC name is 3,5-bis[(2-chlorophenyl)methylidene]-1-methylpiperidin-4-one.

Molecular Properties

Compound Name3,5-bis[(2-chlorophenyl)methylidene]-1-methylpiperidin-4-one
PubChem CID1109367
Molecular FormulaC20H17Cl2NO
Molecular Weight358.27 g/mol
Exact Mass357.07
IUPAC Name3,5-bis[(2-chlorophenyl)methylidene]-1-methylpiperidin-4-one
SMILESCN1CC(=Cc2ccccc2Cl)C(=O)C(=Cc2ccccc2Cl)C1
InChIInChI=1S/C20H17Cl2NO/c1-23-12-16(10-14-6-2-4-8-18(14)21)20(24)17(13-23)11-15-7-3-5-9-19(15)22/h2-11H,12-13H2,1H3
InChIKeyMWLWIHNJMRZSMD-UHFFFAOYSA-N
XLogP4.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.27
LogP ≤ 54.97
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 3,5-bis[(2-chlorophenyl)methylidene]-1-methylpiperidin-4-one?
The IUPAC name of 3,5-bis[(2-chlorophenyl)methylidene]-1-methylpiperidin-4-one (CID 1109367) is 3,5-bis[(2-chlorophenyl)methylidene]-1-methylpiperidin-4-one.
What is the SMILES notation for 3,5-bis[(2-chlorophenyl)methylidene]-1-methylpiperidin-4-one?
The canonical SMILES for 3,5-bis[(2-chlorophenyl)methylidene]-1-methylpiperidin-4-one is CN1CC(=Cc2ccccc2Cl)C(=O)C(=Cc2ccccc2Cl)C1.
What is the InChIKey of 3,5-bis[(2-chlorophenyl)methylidene]-1-methylpiperidin-4-one?
The InChIKey is MWLWIHNJMRZSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2NO/c1-23-12-16(10-14-6-2-4-8-18(14)21)20(24)17(13-23)11-15-7-3-5-9-19(15)22/h2-11H,12-13H2,1H3.
What are the key properties of 3,5-bis[(2-chlorophenyl)methylidene]-1-methylpiperidin-4-one?
3,5-bis[(2-chlorophenyl)methylidene]-1-methylpiperidin-4-one has a molecular weight of 358.27 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(2-chlorophenyl)methylidene]-1-methylpiperidin-4-one is sourced from PubChem (CID 1109367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).