(3E,5E)-1-benzyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one

C28H27NO3 — CID 5440144

IUPAC(3E,5E)-1-benzyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one
SMILESCOc1ccc(/C=C2\CN(Cc3ccccc3)C/C(=C\c3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C28H27NO3/c1-31-26-12-8-21(9-13-26)16-24-19-29(18-23-6-4-3-5-7-23)20-25(28(24)30)17-22-10-14-27(32-2)15-11-22/h3-17H,18-20H2,1-2H3/b24-16+,25-17+
InChIKeyPUPGKKCPLWYJLH-MUPYBJATSA-N
MW425.53 g/mol
LogP5.26
Rot. Bonds6

About (3E,5E)-1-benzyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one

(3E,5E)-1-benzyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one (PubChem CID 5440144) has the molecular formula C28H27NO3 and a molecular weight of 425.53 g/mol. Its IUPAC name is (3E,5E)-1-benzyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-1-benzyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one
PubChem CID5440144
Molecular FormulaC28H27NO3
Molecular Weight425.53 g/mol
Exact Mass425.20
IUPAC Name(3E,5E)-1-benzyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one
SMILESCOc1ccc(/C=C2\CN(Cc3ccccc3)C/C(=C\c3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C28H27NO3/c1-31-26-12-8-21(9-13-26)16-24-19-29(18-23-6-4-3-5-7-23)20-25(28(24)30)17-22-10-14-27(32-2)15-11-22/h3-17H,18-20H2,1-2H3/b24-16+,25-17+
InChIKeyPUPGKKCPLWYJLH-MUPYBJATSA-N
XLogP5.26
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.26
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-1-benzyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one?
The IUPAC name of (3E,5E)-1-benzyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one (CID 5440144) is (3E,5E)-1-benzyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one.
What is the SMILES notation for (3E,5E)-1-benzyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one?
The canonical SMILES for (3E,5E)-1-benzyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one is COc1ccc(/C=C2\CN(Cc3ccccc3)C/C(=C\c3ccc(OC)cc3)C2=O)cc1.
What is the InChIKey of (3E,5E)-1-benzyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one?
The InChIKey is PUPGKKCPLWYJLH-MUPYBJATSA-N. The full InChI is InChI=1S/C28H27NO3/c1-31-26-12-8-21(9-13-26)16-24-19-29(18-23-6-4-3-5-7-23)20-25(28(24)30)17-22-10-14-27(32-2)15-11-22/h3-17H,18-20H2,1-2H3/b24-16+,25-17+.
What are the key properties of (3E,5E)-1-benzyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one?
(3E,5E)-1-benzyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one has a molecular weight of 425.53 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1-benzyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 5440144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).