(E)-1,3-bis[4-(3-piperidin-1-ylpropoxy)phenyl]prop-2-en-1-one

C31H42N2O3 — CID 73355156

IUPAC(E)-1,3-bis[4-(3-piperidin-1-ylpropoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OCCCN2CCCCC2)cc1)c1ccc(OCCCN2CCCCC2)cc1
InChIInChI=1S/C31H42N2O3/c34-31(28-12-16-30(17-13-28)36-26-8-24-33-21-5-2-6-22-33)18-11-27-9-14-29(15-10-27)35-25-7-23-32-19-3-1-4-20-32/h9-18H,1-8,19-26H2/b18-11+
InChIKeyUECWSKCGHVGSNX-WOJGMQOQSA-N
MW490.69 g/mol
LogP6.09
Rot. Bonds13

About (E)-1,3-bis[4-(3-piperidin-1-ylpropoxy)phenyl]prop-2-en-1-one

(E)-1,3-bis[4-(3-piperidin-1-ylpropoxy)phenyl]prop-2-en-1-one (PubChem CID 73355156) has the molecular formula C31H42N2O3 and a molecular weight of 490.69 g/mol. Its IUPAC name is (E)-1,3-bis[4-(3-piperidin-1-ylpropoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1,3-bis[4-(3-piperidin-1-ylpropoxy)phenyl]prop-2-en-1-one
PubChem CID73355156
Molecular FormulaC31H42N2O3
Molecular Weight490.69 g/mol
Exact Mass490.32
IUPAC Name(E)-1,3-bis[4-(3-piperidin-1-ylpropoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OCCCN2CCCCC2)cc1)c1ccc(OCCCN2CCCCC2)cc1
InChIInChI=1S/C31H42N2O3/c34-31(28-12-16-30(17-13-28)36-26-8-24-33-21-5-2-6-22-33)18-11-27-9-14-29(15-10-27)35-25-7-23-32-19-3-1-4-20-32/h9-18H,1-8,19-26H2/b18-11+
InChIKeyUECWSKCGHVGSNX-WOJGMQOQSA-N
XLogP6.09
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.69
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 (E)-1,3-bis[4-(3-piperidin-1-ylpropoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1,3-bis[4-(3-piperidin-1-ylpropoxy)phenyl]prop-2-en-1-one (CID 73355156) is (E)-1,3-bis[4-(3-piperidin-1-ylpropoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1,3-bis[4-(3-piperidin-1-ylpropoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1,3-bis[4-(3-piperidin-1-ylpropoxy)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccc(OCCCN2CCCCC2)cc1)c1ccc(OCCCN2CCCCC2)cc1.
What is the InChIKey of (E)-1,3-bis[4-(3-piperidin-1-ylpropoxy)phenyl]prop-2-en-1-one?
The InChIKey is UECWSKCGHVGSNX-WOJGMQOQSA-N. The full InChI is InChI=1S/C31H42N2O3/c34-31(28-12-16-30(17-13-28)36-26-8-24-33-21-5-2-6-22-33)18-11-27-9-14-29(15-10-27)35-25-7-23-32-19-3-1-4-20-32/h9-18H,1-8,19-26H2/b18-11+.
What are the key properties of (E)-1,3-bis[4-(3-piperidin-1-ylpropoxy)phenyl]prop-2-en-1-one?
(E)-1,3-bis[4-(3-piperidin-1-ylpropoxy)phenyl]prop-2-en-1-one has a molecular weight of 490.69 g/mol, XLogP of 6.09, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,3-bis[4-(3-piperidin-1-ylpropoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 73355156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).