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

C24H23Cl2NO3S — CID 53239304

IUPAC(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-[3-(2-hydroxyethylsulfanyl)propanoyl]piperidin-4-one
SMILESO=C1/C(=C/c2ccc(Cl)cc2)CN(C(=O)CCSCCO)C/C1=C\c1ccc(Cl)cc1
InChIInChI=1S/C24H23Cl2NO3S/c25-21-5-1-17(2-6-21)13-19-15-27(23(29)9-11-31-12-10-28)16-20(24(19)30)14-18-3-7-22(26)8-4-18/h1-8,13-14,28H,9-12,15-16H2/b19-13+,20-14+
InChIKeyRIPUOGKYURTQON-IWGRKNQJSA-N
MW476.43 g/mol
LogP4.99
Rot. Bonds7

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

(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-[3-(2-hydroxyethylsulfanyl)propanoyl]piperidin-4-one (PubChem CID 53239304) has the molecular formula C24H23Cl2NO3S and a molecular weight of 476.43 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-[3-(2-hydroxyethylsulfanyl)propanoyl]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-[3-(2-hydroxyethylsulfanyl)propanoyl]piperidin-4-one
PubChem CID53239304
Molecular FormulaC24H23Cl2NO3S
Molecular Weight476.43 g/mol
Exact Mass475.08
IUPAC Name(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-[3-(2-hydroxyethylsulfanyl)propanoyl]piperidin-4-one
SMILESO=C1/C(=C/c2ccc(Cl)cc2)CN(C(=O)CCSCCO)C/C1=C\c1ccc(Cl)cc1
InChIInChI=1S/C24H23Cl2NO3S/c25-21-5-1-17(2-6-21)13-19-15-27(23(29)9-11-31-12-10-28)16-20(24(19)30)14-18-3-7-22(26)8-4-18/h1-8,13-14,28H,9-12,15-16H2/b19-13+,20-14+
InChIKeyRIPUOGKYURTQON-IWGRKNQJSA-N
XLogP4.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.43
LogP ≤ 54.99
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-[3-(2-hydroxyethylsulfanyl)propanoyl]piperidin-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-[3-(2-hydroxyethylsulfanyl)propanoyl]piperidin-4-one (CID 53239304) is (3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-[3-(2-hydroxyethylsulfanyl)propanoyl]piperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-[3-(2-hydroxyethylsulfanyl)propanoyl]piperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-[3-(2-hydroxyethylsulfanyl)propanoyl]piperidin-4-one is O=C1/C(=C/c2ccc(Cl)cc2)CN(C(=O)CCSCCO)C/C1=C\c1ccc(Cl)cc1.
What is the InChIKey of (3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-[3-(2-hydroxyethylsulfanyl)propanoyl]piperidin-4-one?
The InChIKey is RIPUOGKYURTQON-IWGRKNQJSA-N. The full InChI is InChI=1S/C24H23Cl2NO3S/c25-21-5-1-17(2-6-21)13-19-15-27(23(29)9-11-31-12-10-28)16-20(24(19)30)14-18-3-7-22(26)8-4-18/h1-8,13-14,28H,9-12,15-16H2/b19-13+,20-14+.
What are the key properties of (3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-[3-(2-hydroxyethylsulfanyl)propanoyl]piperidin-4-one?
(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-[3-(2-hydroxyethylsulfanyl)propanoyl]piperidin-4-one has a molecular weight of 476.43 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 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-hydroxyethylsulfanyl)propanoyl]piperidin-4-one is sourced from PubChem (CID 53239304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).