(1E,4E)-1,5-bis(4-piperidin-1-ylphenyl)penta-1,4-dien-3-one

C27H32N2O — CID 50906865

IUPAC(1E,4E)-1,5-bis(4-piperidin-1-ylphenyl)penta-1,4-dien-3-one
SMILESO=C(/C=C/c1ccc(N2CCCCC2)cc1)/C=C/c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C27H32N2O/c30-27(17-11-23-7-13-25(14-8-23)28-19-3-1-4-20-28)18-12-24-9-15-26(16-10-24)29-21-5-2-6-22-29/h7-18H,1-6,19-22H2/b17-11+,18-12+
InChIKeyQUNCZUKQRDHJJR-JYFOCSDGSA-N
MW400.57 g/mol
LogP5.96
Rot. Bonds6

About (1E,4E)-1,5-bis(4-piperidin-1-ylphenyl)penta-1,4-dien-3-one

(1E,4E)-1,5-bis(4-piperidin-1-ylphenyl)penta-1,4-dien-3-one (PubChem CID 50906865) has the molecular formula C27H32N2O and a molecular weight of 400.57 g/mol. Its IUPAC name is (1E,4E)-1,5-bis(4-piperidin-1-ylphenyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1,5-bis(4-piperidin-1-ylphenyl)penta-1,4-dien-3-one
PubChem CID50906865
Molecular FormulaC27H32N2O
Molecular Weight400.57 g/mol
Exact Mass400.25
IUPAC Name(1E,4E)-1,5-bis(4-piperidin-1-ylphenyl)penta-1,4-dien-3-one
SMILESO=C(/C=C/c1ccc(N2CCCCC2)cc1)/C=C/c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C27H32N2O/c30-27(17-11-23-7-13-25(14-8-23)28-19-3-1-4-20-28)18-12-24-9-15-26(16-10-24)29-21-5-2-6-22-29/h7-18H,1-6,19-22H2/b17-11+,18-12+
InChIKeyQUNCZUKQRDHJJR-JYFOCSDGSA-N
XLogP5.96
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.57
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1,5-bis(4-piperidin-1-ylphenyl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1,5-bis(4-piperidin-1-ylphenyl)penta-1,4-dien-3-one (CID 50906865) is (1E,4E)-1,5-bis(4-piperidin-1-ylphenyl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1,5-bis(4-piperidin-1-ylphenyl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1,5-bis(4-piperidin-1-ylphenyl)penta-1,4-dien-3-one is O=C(/C=C/c1ccc(N2CCCCC2)cc1)/C=C/c1ccc(N2CCCCC2)cc1.
What is the InChIKey of (1E,4E)-1,5-bis(4-piperidin-1-ylphenyl)penta-1,4-dien-3-one?
The InChIKey is QUNCZUKQRDHJJR-JYFOCSDGSA-N. The full InChI is InChI=1S/C27H32N2O/c30-27(17-11-23-7-13-25(14-8-23)28-19-3-1-4-20-28)18-12-24-9-15-26(16-10-24)29-21-5-2-6-22-29/h7-18H,1-6,19-22H2/b17-11+,18-12+.
What are the key properties of (1E,4E)-1,5-bis(4-piperidin-1-ylphenyl)penta-1,4-dien-3-one?
(1E,4E)-1,5-bis(4-piperidin-1-ylphenyl)penta-1,4-dien-3-one has a molecular weight of 400.57 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1,5-bis(4-piperidin-1-ylphenyl)penta-1,4-dien-3-one is sourced from PubChem (CID 50906865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).