[3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-3-oxopropyl]-(2-methoxyethyl)-methylsulfanium tetrafluoroborate

C26H30BF4NO3S — CID 127032828

IUPAC[3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-3-oxopropyl]-(2-methoxyethyl)-methylsulfanium tetrafluoroborate
SMILESCOCC[S+](C)CCC(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1.F[B-](F)(F)F
InChIInChI=1S/C26H30NO3S.BF4/c1-30-14-16-31(2)15-13-25(28)27-19-23(17-21-9-5-3-6-10-21)26(29)24(20-27)18-22-11-7-4-8-12-22;2-1(3,4)5/h3-12,17-18H,13-16,19-20H2,1-2H3;/q+1;-1/b23-17+,24-18+;
InChIKeyIIGNRZWZXCNZFK-WKTUUNTHSA-N
MW523.40 g/mol
LogP5.15
Rot. Bonds8

About [3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-3-oxopropyl]-(2-methoxyethyl)-methylsulfanium tetrafluoroborate

[3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-3-oxopropyl]-(2-methoxyethyl)-methylsulfanium tetrafluoroborate (PubChem CID 127032828) has the molecular formula C26H30BF4NO3S and a molecular weight of 523.40 g/mol. Its IUPAC name is [3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-3-oxopropyl]-(2-methoxyethyl)-methylsulfanium tetrafluoroborate.

Molecular Properties

Compound Name[3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-3-oxopropyl]-(2-methoxyethyl)-methylsulfanium tetrafluoroborate
PubChem CID127032828
Molecular FormulaC26H30BF4NO3S
Molecular Weight523.40 g/mol
Exact Mass523.20
IUPAC Name[3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-3-oxopropyl]-(2-methoxyethyl)-methylsulfanium tetrafluoroborate
SMILESCOCC[S+](C)CCC(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1.F[B-](F)(F)F
InChIInChI=1S/C26H30NO3S.BF4/c1-30-14-16-31(2)15-13-25(28)27-19-23(17-21-9-5-3-6-10-21)26(29)24(20-27)18-22-11-7-4-8-12-22;2-1(3,4)5/h3-12,17-18H,13-16,19-20H2,1-2H3;/q+1;-1/b23-17+,24-18+;
InChIKeyIIGNRZWZXCNZFK-WKTUUNTHSA-N
XLogP5.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.40
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
(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-methoxyethylsulfinyl)propanoyl]piperidin-4-one
CID 127032825
(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-[3-(2-methoxyethylsulfonyl)propanoyl]piperidin-4-one
CID 127032827
(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-[3-(2-methoxyethylsulfanyl)propanoyl]piperidin-4-one
CID 127034271
(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-[3-(2-methoxyethylsulfanyl)propanoyl]piperidin-4-one
CID 127034552
(3E,5E)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfonyl)propanoyl]piperidin-4-one
CID 127032826
(3E,5E)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfanyl)propanoyl]piperidin-4-one
CID 127034019
(3E,5E)-1-[3-(2-methoxyethylsulfanyl)propanoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one
CID 127034269
(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[(Z)-pent-2-enoyl]piperidin-4-one
CID 163505454
(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[3-(3-methylsulfinylpyrrolidin-1-yl)propanoyl]piperidin-4-one
CID 171835359

Frequently Asked Questions

What is the IUPAC name of [3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-3-oxopropyl]-(2-methoxyethyl)-methylsulfanium tetrafluoroborate?
The IUPAC name of [3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-3-oxopropyl]-(2-methoxyethyl)-methylsulfanium tetrafluoroborate (CID 127032828) is [3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-3-oxopropyl]-(2-methoxyethyl)-methylsulfanium tetrafluoroborate.
What is the SMILES notation for [3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-3-oxopropyl]-(2-methoxyethyl)-methylsulfanium tetrafluoroborate?
The canonical SMILES for [3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-3-oxopropyl]-(2-methoxyethyl)-methylsulfanium tetrafluoroborate is COCC[S+](C)CCC(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1.F[B-](F)(F)F.
What is the InChIKey of [3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-3-oxopropyl]-(2-methoxyethyl)-methylsulfanium tetrafluoroborate?
The InChIKey is IIGNRZWZXCNZFK-WKTUUNTHSA-N. The full InChI is InChI=1S/C26H30NO3S.BF4/c1-30-14-16-31(2)15-13-25(28)27-19-23(17-21-9-5-3-6-10-21)26(29)24(20-27)18-22-11-7-4-8-12-22;2-1(3,4)5/h3-12,17-18H,13-16,19-20H2,1-2H3;/q+1;-1/b23-17+,24-18+;.
What are the key properties of [3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-3-oxopropyl]-(2-methoxyethyl)-methylsulfanium tetrafluoroborate?
[3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-3-oxopropyl]-(2-methoxyethyl)-methylsulfanium tetrafluoroborate has a molecular weight of 523.40 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-3-oxopropyl]-(2-methoxyethyl)-methylsulfanium tetrafluoroborate is sourced from PubChem (CID 127032828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).