(3E,5E)-3,5-bis[(2-chloro-6-fluorophenyl)methylidene]-1-methylpiperidin-4-one

C20H15Cl2F2NO — CID 46505680

IUPAC(3E,5E)-3,5-bis[(2-chloro-6-fluorophenyl)methylidene]-1-methylpiperidin-4-one
SMILESCN1C/C(=C\c2c(F)cccc2Cl)C(=O)/C(=C/c2c(F)cccc2Cl)C1
InChIInChI=1S/C20H15Cl2F2NO/c1-25-10-12(8-14-16(21)4-2-6-18(14)23)20(26)13(11-25)9-15-17(22)5-3-7-19(15)24/h2-9H,10-11H2,1H3/b12-8+,13-9+
InChIKeyHFRCIIXTCHJWEU-QHKWOANTSA-N
MW394.25 g/mol
LogP5.25
Rot. Bonds2

About (3E,5E)-3,5-bis[(2-chloro-6-fluorophenyl)methylidene]-1-methylpiperidin-4-one

(3E,5E)-3,5-bis[(2-chloro-6-fluorophenyl)methylidene]-1-methylpiperidin-4-one (PubChem CID 46505680) has the molecular formula C20H15Cl2F2NO and a molecular weight of 394.25 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(2-chloro-6-fluorophenyl)methylidene]-1-methylpiperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(2-chloro-6-fluorophenyl)methylidene]-1-methylpiperidin-4-one
PubChem CID46505680
Molecular FormulaC20H15Cl2F2NO
Molecular Weight394.25 g/mol
Exact Mass393.05
IUPAC Name(3E,5E)-3,5-bis[(2-chloro-6-fluorophenyl)methylidene]-1-methylpiperidin-4-one
SMILESCN1C/C(=C\c2c(F)cccc2Cl)C(=O)/C(=C/c2c(F)cccc2Cl)C1
InChIInChI=1S/C20H15Cl2F2NO/c1-25-10-12(8-14-16(21)4-2-6-18(14)23)20(26)13(11-25)9-15-17(22)5-3-7-19(15)24/h2-9H,10-11H2,1H3/b12-8+,13-9+
InChIKeyHFRCIIXTCHJWEU-QHKWOANTSA-N
XLogP5.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.25
LogP ≤ 55.25
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-chloro-6-fluorophenyl)methylidene]-1-methylpiperidin-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(2-chloro-6-fluorophenyl)methylidene]-1-methylpiperidin-4-one (CID 46505680) is (3E,5E)-3,5-bis[(2-chloro-6-fluorophenyl)methylidene]-1-methylpiperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(2-chloro-6-fluorophenyl)methylidene]-1-methylpiperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(2-chloro-6-fluorophenyl)methylidene]-1-methylpiperidin-4-one is CN1C/C(=C\c2c(F)cccc2Cl)C(=O)/C(=C/c2c(F)cccc2Cl)C1.
What is the InChIKey of (3E,5E)-3,5-bis[(2-chloro-6-fluorophenyl)methylidene]-1-methylpiperidin-4-one?
The InChIKey is HFRCIIXTCHJWEU-QHKWOANTSA-N. The full InChI is InChI=1S/C20H15Cl2F2NO/c1-25-10-12(8-14-16(21)4-2-6-18(14)23)20(26)13(11-25)9-15-17(22)5-3-7-19(15)24/h2-9H,10-11H2,1H3/b12-8+,13-9+.
What are the key properties of (3E,5E)-3,5-bis[(2-chloro-6-fluorophenyl)methylidene]-1-methylpiperidin-4-one?
(3E,5E)-3,5-bis[(2-chloro-6-fluorophenyl)methylidene]-1-methylpiperidin-4-one has a molecular weight of 394.25 g/mol, XLogP of 5.25, 2 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-chloro-6-fluorophenyl)methylidene]-1-methylpiperidin-4-one is sourced from PubChem (CID 46505680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).