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

C25H25Cl2NO3S — CID 127034271

IUPAC(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-[3-(2-methoxyethylsulfanyl)propanoyl]piperidin-4-one
SMILESCOCCSCCC(=O)N1C/C(=C\c2ccc(Cl)cc2)C(=O)/C(=C/c2ccc(Cl)cc2)C1
InChIInChI=1S/C25H25Cl2NO3S/c1-31-11-13-32-12-10-24(29)28-16-20(14-18-2-6-22(26)7-3-18)25(30)21(17-28)15-19-4-8-23(27)9-5-19/h2-9,14-15H,10-13,16-17H2,1H3/b20-14+,21-15+
InChIKeyQDDVKMULIFVAJI-OZNQKUEASA-N
MW490.45 g/mol
LogP5.64
Rot. Bonds8

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

(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-[3-(2-methoxyethylsulfanyl)propanoyl]piperidin-4-one (PubChem CID 127034271) has the molecular formula C25H25Cl2NO3S and a molecular weight of 490.45 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-[3-(2-methoxyethylsulfanyl)propanoyl]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-[3-(2-methoxyethylsulfanyl)propanoyl]piperidin-4-one
PubChem CID127034271
Molecular FormulaC25H25Cl2NO3S
Molecular Weight490.45 g/mol
Exact Mass489.09
IUPAC Name(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-[3-(2-methoxyethylsulfanyl)propanoyl]piperidin-4-one
SMILESCOCCSCCC(=O)N1C/C(=C\c2ccc(Cl)cc2)C(=O)/C(=C/c2ccc(Cl)cc2)C1
InChIInChI=1S/C25H25Cl2NO3S/c1-31-11-13-32-12-10-24(29)28-16-20(14-18-2-6-22(26)7-3-18)25(30)21(17-28)15-19-4-8-23(27)9-5-19/h2-9,14-15H,10-13,16-17H2,1H3/b20-14+,21-15+
InChIKeyQDDVKMULIFVAJI-OZNQKUEASA-N
XLogP5.64
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.45
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-methylpiperidin-4-one
CID 1892847
(3E,5E)-3,5-bis[(4-chlorophenyl)methylene]-1-prop-2-enoyl-piperidin-4-one
CID 5351434
(3Z,5Z)-1-acryloyl-3,5-bis(4-chlorobenzylidene)-4-piperidone
CID 45280988
(3E,5E)-3,5-dibenzylidene-1-[3-(2-hydroxyethylsulfanyl)propanoyl]piperidin-4-one
CID 53239088
(3E,5E)-1-[3-(2-hydroxyethylsulfanyl)propanoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one
CID 53239089
3,5-Bis((e)-4-chlorobenzylidene)-1-(3-((2-hydroxyethyl)thio)propanoyl)piperidin-4-one
CID 53239304
(3E,5E)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfinyl)propanoyl]piperidin-4-one
CID 127031567
(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-[3-(2-methoxyethylsulfanyl)propanoyl]piperidin-4-one
CID 127034552
2-[3-[(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-4-oxopiperidin-1-yl]-3-oxopropyl]sulfanylethanesulfonic acid
CID 24796902
(3E,5E)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfonyl)propanoyl]piperidin-4-one
CID 127032826
[3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-3-oxopropyl]-(2-methoxyethyl)-methylsulfanium tetrafluoroborate
CID 127032828
(3E,5E)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfanyl)propanoyl]piperidin-4-one
CID 127034019

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-[3-(2-methoxyethylsulfanyl)propanoyl]piperidin-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-[3-(2-methoxyethylsulfanyl)propanoyl]piperidin-4-one (CID 127034271) is (3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-[3-(2-methoxyethylsulfanyl)propanoyl]piperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-[3-(2-methoxyethylsulfanyl)propanoyl]piperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-[3-(2-methoxyethylsulfanyl)propanoyl]piperidin-4-one is COCCSCCC(=O)N1C/C(=C\c2ccc(Cl)cc2)C(=O)/C(=C/c2ccc(Cl)cc2)C1.
What is the InChIKey of (3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-[3-(2-methoxyethylsulfanyl)propanoyl]piperidin-4-one?
The InChIKey is QDDVKMULIFVAJI-OZNQKUEASA-N. The full InChI is InChI=1S/C25H25Cl2NO3S/c1-31-11-13-32-12-10-24(29)28-16-20(14-18-2-6-22(26)7-3-18)25(30)21(17-28)15-19-4-8-23(27)9-5-19/h2-9,14-15H,10-13,16-17H2,1H3/b20-14+,21-15+.
What are the key properties of (3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-[3-(2-methoxyethylsulfanyl)propanoyl]piperidin-4-one?
(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-[3-(2-methoxyethylsulfanyl)propanoyl]piperidin-4-one has a molecular weight of 490.45 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-[3-(2-methoxyethylsulfanyl)propanoyl]piperidin-4-one is sourced from PubChem (CID 127034271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).