(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-1-(naphthalen-2-ylmethyl)piperidin-4-one

C32H29NO — CID 134141546

IUPAC(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-1-(naphthalen-2-ylmethyl)piperidin-4-one
SMILESCc1ccc(/C=C2\CN(Cc3ccc4ccccc4c3)C/C(=C\c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C32H29NO/c1-23-7-11-25(12-8-23)17-30-21-33(20-27-15-16-28-5-3-4-6-29(28)19-27)22-31(32(30)34)18-26-13-9-24(2)10-14-26/h3-19H,20-22H2,1-2H3/b30-17+,31-18+
InChIKeyLREPPWLUJRMJNW-HRTPUDOWSA-N
MW443.59 g/mol
LogP7.01
Rot. Bonds4

About (3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-1-(naphthalen-2-ylmethyl)piperidin-4-one

(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-1-(naphthalen-2-ylmethyl)piperidin-4-one (PubChem CID 134141546) has the molecular formula C32H29NO and a molecular weight of 443.59 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-1-(naphthalen-2-ylmethyl)piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-1-(naphthalen-2-ylmethyl)piperidin-4-one
PubChem CID134141546
Molecular FormulaC32H29NO
Molecular Weight443.59 g/mol
Exact Mass443.22
IUPAC Name(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-1-(naphthalen-2-ylmethyl)piperidin-4-one
SMILESCc1ccc(/C=C2\CN(Cc3ccc4ccccc4c3)C/C(=C\c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C32H29NO/c1-23-7-11-25(12-8-23)17-30-21-33(20-27-15-16-28-5-3-4-6-29(28)19-27)22-31(32(30)34)18-26-13-9-24(2)10-14-26/h3-19H,20-22H2,1-2H3/b30-17+,31-18+
InChIKeyLREPPWLUJRMJNW-HRTPUDOWSA-N
XLogP7.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-3,5-bis[(4-methylphenyl)methylidene]-1-(naphthalen-2-ylmethyl)piperidin-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-1-(naphthalen-2-ylmethyl)piperidin-4-one (CID 134141546) is (3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-1-(naphthalen-2-ylmethyl)piperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-1-(naphthalen-2-ylmethyl)piperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-1-(naphthalen-2-ylmethyl)piperidin-4-one is Cc1ccc(/C=C2\CN(Cc3ccc4ccccc4c3)C/C(=C\c3ccc(C)cc3)C2=O)cc1.
What is the InChIKey of (3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-1-(naphthalen-2-ylmethyl)piperidin-4-one?
The InChIKey is LREPPWLUJRMJNW-HRTPUDOWSA-N. The full InChI is InChI=1S/C32H29NO/c1-23-7-11-25(12-8-23)17-30-21-33(20-27-15-16-28-5-3-4-6-29(28)19-27)22-31(32(30)34)18-26-13-9-24(2)10-14-26/h3-19H,20-22H2,1-2H3/b30-17+,31-18+.
What are the key properties of (3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-1-(naphthalen-2-ylmethyl)piperidin-4-one?
(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-1-(naphthalen-2-ylmethyl)piperidin-4-one has a molecular weight of 443.59 g/mol, XLogP of 7.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-1-(naphthalen-2-ylmethyl)piperidin-4-one is sourced from PubChem (CID 134141546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).