(3E)-3,5-bis[(3,4-dichlorophenyl)methylidene]piperidin-4-one

C19H13Cl4NO — CID 91989554

IUPAC(3E)-3,5-bis[(3,4-dichlorophenyl)methylidene]piperidin-4-one
SMILESO=C1C(=Cc2ccc(Cl)c(Cl)c2)CNC/C1=C\c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H13Cl4NO/c20-15-3-1-11(7-17(15)22)5-13-9-24-10-14(19(13)25)6-12-2-4-16(21)18(23)8-12/h1-8,24H,9-10H2/b13-5+,14-6?
InChIKeyGJPXGFGIFQWUOC-LZFPYKIASA-N
MW413.13 g/mol
LogP5.94
Rot. Bonds2

About (3E)-3,5-bis[(3,4-dichlorophenyl)methylidene]piperidin-4-one

(3E)-3,5-bis[(3,4-dichlorophenyl)methylidene]piperidin-4-one (PubChem CID 91989554) has the molecular formula C19H13Cl4NO and a molecular weight of 413.13 g/mol. Its IUPAC name is (3E)-3,5-bis[(3,4-dichlorophenyl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3E)-3,5-bis[(3,4-dichlorophenyl)methylidene]piperidin-4-one
PubChem CID91989554
Molecular FormulaC19H13Cl4NO
Molecular Weight413.13 g/mol
Exact Mass410.98
IUPAC Name(3E)-3,5-bis[(3,4-dichlorophenyl)methylidene]piperidin-4-one
SMILESO=C1C(=Cc2ccc(Cl)c(Cl)c2)CNC/C1=C\c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H13Cl4NO/c20-15-3-1-11(7-17(15)22)5-13-9-24-10-14(19(13)25)6-12-2-4-16(21)18(23)8-12/h1-8,24H,9-10H2/b13-5+,14-6?
InChIKeyGJPXGFGIFQWUOC-LZFPYKIASA-N
XLogP5.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.13
LogP ≤ 55.94
H-Bond Donors ≤ 51
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

(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]piperidin-4-one
CID 5388806
(3E,5E)-3,5-bis[(3,5-dichloro-4-hydroxyphenyl)methylidene]piperidin-4-one
CID 171780917
3,5-bis[(3,5-dichloro-4-hydroxyphenyl)methylidene]piperidin-4-one
CID 175588365
(2E,6E)-2-[(4-chloro-3-methylphenyl)methylidene]-6-[(3,4-dichlorophenyl)methylidene]cyclohexan-1-one
CID 178017938
(7E,9E)-7,9-bis[(3,4-dichlorophenyl)methylidene]-1,4-dioxaspiro[4.5]decan-8-one
CID 11016147
(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-propylpiperidin-4-one
CID 86581646
(3Z,5Z)-3-[(2E,4Z)-4,5-dichloro-2-methylhexa-2,4-dienylidene]-5-[(3,4-dichlorophenyl)methylidene]-4-methylidenepiperidine
CID 139448418
3,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperidin-4-one
CID 72983742
(2E,6E)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 127025747
(3E,5Z)-3,5-bis[(3-chloro-4-hydroxyphenyl)methylidene]thian-4-one
CID 52771945
10-[(3,4-dichlorophenyl)methylidene]anthracen-9-one
CID 5059220
(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one
CID 5388811

Frequently Asked Questions

What is the IUPAC name of (3E)-3,5-bis[(3,4-dichlorophenyl)methylidene]piperidin-4-one?
The IUPAC name of (3E)-3,5-bis[(3,4-dichlorophenyl)methylidene]piperidin-4-one (CID 91989554) is (3E)-3,5-bis[(3,4-dichlorophenyl)methylidene]piperidin-4-one.
What is the SMILES notation for (3E)-3,5-bis[(3,4-dichlorophenyl)methylidene]piperidin-4-one?
The canonical SMILES for (3E)-3,5-bis[(3,4-dichlorophenyl)methylidene]piperidin-4-one is O=C1C(=Cc2ccc(Cl)c(Cl)c2)CNC/C1=C\c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3E)-3,5-bis[(3,4-dichlorophenyl)methylidene]piperidin-4-one?
The InChIKey is GJPXGFGIFQWUOC-LZFPYKIASA-N. The full InChI is InChI=1S/C19H13Cl4NO/c20-15-3-1-11(7-17(15)22)5-13-9-24-10-14(19(13)25)6-12-2-4-16(21)18(23)8-12/h1-8,24H,9-10H2/b13-5+,14-6?.
What are the key properties of (3E)-3,5-bis[(3,4-dichlorophenyl)methylidene]piperidin-4-one?
(3E)-3,5-bis[(3,4-dichlorophenyl)methylidene]piperidin-4-one has a molecular weight of 413.13 g/mol, XLogP of 5.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3,5-bis[(3,4-dichlorophenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 91989554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).