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

C22H19Cl4NO — CID 86581645

IUPAC(3E,5E)-3,5-bis[(2,3-dichlorophenyl)methylidene]-1-propylpiperidin-4-one
SMILESCCCN1C/C(=C\c2cccc(Cl)c2Cl)C(=O)/C(=C/c2cccc(Cl)c2Cl)C1
InChIInChI=1S/C22H19Cl4NO/c1-2-9-27-12-16(10-14-5-3-7-18(23)20(14)25)22(28)17(13-27)11-15-6-4-8-19(24)21(15)26/h3-8,10-11H,2,9,12-13H2,1H3/b16-10+,17-11+
InChIKeySFDAGWQGWLMSQR-OTYYAQKOSA-N
MW455.21 g/mol
LogP7.06
Rot. Bonds4

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

(3E,5E)-3,5-bis[(2,3-dichlorophenyl)methylidene]-1-propylpiperidin-4-one (PubChem CID 86581645) has the molecular formula C22H19Cl4NO and a molecular weight of 455.21 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(2,3-dichlorophenyl)methylidene]-1-propylpiperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(2,3-dichlorophenyl)methylidene]-1-propylpiperidin-4-one
PubChem CID86581645
Molecular FormulaC22H19Cl4NO
Molecular Weight455.21 g/mol
Exact Mass453.02
IUPAC Name(3E,5E)-3,5-bis[(2,3-dichlorophenyl)methylidene]-1-propylpiperidin-4-one
SMILESCCCN1C/C(=C\c2cccc(Cl)c2Cl)C(=O)/C(=C/c2cccc(Cl)c2Cl)C1
InChIInChI=1S/C22H19Cl4NO/c1-2-9-27-12-16(10-14-5-3-7-18(23)20(14)25)22(28)17(13-27)11-15-6-4-8-19(24)21(15)26/h3-8,10-11H,2,9,12-13H2,1H3/b16-10+,17-11+
InChIKeySFDAGWQGWLMSQR-OTYYAQKOSA-N
XLogP7.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.21
LogP ≤ 57.06
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

2,6-bis[(2,3-dichlorophenyl)methylidene]-4-methylcyclohexan-1-one
CID 5003398
(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-propylpiperidin-4-one
CID 86581646
3,5-bis[(2-chlorophenyl)methylidene]-1-methylpiperidin-4-one
CID 1109367
(3E)-3-[(2,6-dichlorophenyl)methylidene]-1-propylpiperidin-4-one
CID 110538697
3,5-bis(anthracen-9-ylmethylidene)-1-propylpiperidin-4-one
CID 3112975
1-ethyl-3,5-bis[(2-methylphenyl)methylidene]piperidin-4-one
CID 1283569
(3Z,5E)-1-propyl-3,5-bis(thiophen-3-ylmethylidene)piperidin-4-one
CID 2392104
(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1-propylpiperidin-4-one
CID 110539420
3,5-dibenzylidene-1-butylpiperidin-4-one
CID 54431976
3,5-bis[[4-(diethylamino)phenyl]methylidene]-1-propylpiperidin-4-one
CID 54488176
(3E,5E)-1-propyl-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
CID 86581647
(3E)-3-[(2-bromophenyl)methylidene]-1-propylpiperidin-4-one
CID 110538213

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[(2,3-dichlorophenyl)methylidene]-1-propylpiperidin-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(2,3-dichlorophenyl)methylidene]-1-propylpiperidin-4-one (CID 86581645) is (3E,5E)-3,5-bis[(2,3-dichlorophenyl)methylidene]-1-propylpiperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(2,3-dichlorophenyl)methylidene]-1-propylpiperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(2,3-dichlorophenyl)methylidene]-1-propylpiperidin-4-one is CCCN1C/C(=C\c2cccc(Cl)c2Cl)C(=O)/C(=C/c2cccc(Cl)c2Cl)C1.
What is the InChIKey of (3E,5E)-3,5-bis[(2,3-dichlorophenyl)methylidene]-1-propylpiperidin-4-one?
The InChIKey is SFDAGWQGWLMSQR-OTYYAQKOSA-N. The full InChI is InChI=1S/C22H19Cl4NO/c1-2-9-27-12-16(10-14-5-3-7-18(23)20(14)25)22(28)17(13-27)11-15-6-4-8-19(24)21(15)26/h3-8,10-11H,2,9,12-13H2,1H3/b16-10+,17-11+.
What are the key properties of (3E,5E)-3,5-bis[(2,3-dichlorophenyl)methylidene]-1-propylpiperidin-4-one?
(3E,5E)-3,5-bis[(2,3-dichlorophenyl)methylidene]-1-propylpiperidin-4-one has a molecular weight of 455.21 g/mol, XLogP of 7.06, 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[(2,3-dichlorophenyl)methylidene]-1-propylpiperidin-4-one is sourced from PubChem (CID 86581645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).