(3E,5E)-3,5-dibenzylidene-1-[(3-methylphenyl)methyl]piperidin-4-one

C27H25NO — CID 134152970

IUPAC(3E,5E)-3,5-dibenzylidene-1-[(3-methylphenyl)methyl]piperidin-4-one
SMILESCc1cccc(CN2C/C(=C\c3ccccc3)C(=O)/C(=C/c3ccccc3)C2)c1
InChIInChI=1S/C27H25NO/c1-21-9-8-14-24(15-21)18-28-19-25(16-22-10-4-2-5-11-22)27(29)26(20-28)17-23-12-6-3-7-13-23/h2-17H,18-20H2,1H3/b25-16+,26-17+
InChIKeyIOHRSORAVBEFSF-ZZZAPRPPSA-N
MW379.50 g/mol
LogP5.55
Rot. Bonds4

About (3E,5E)-3,5-dibenzylidene-1-[(3-methylphenyl)methyl]piperidin-4-one

(3E,5E)-3,5-dibenzylidene-1-[(3-methylphenyl)methyl]piperidin-4-one (PubChem CID 134152970) has the molecular formula C27H25NO and a molecular weight of 379.50 g/mol. Its IUPAC name is (3E,5E)-3,5-dibenzylidene-1-[(3-methylphenyl)methyl]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-dibenzylidene-1-[(3-methylphenyl)methyl]piperidin-4-one
PubChem CID134152970
Molecular FormulaC27H25NO
Molecular Weight379.50 g/mol
Exact Mass379.19
IUPAC Name(3E,5E)-3,5-dibenzylidene-1-[(3-methylphenyl)methyl]piperidin-4-one
SMILESCc1cccc(CN2C/C(=C\c3ccccc3)C(=O)/C(=C/c3ccccc3)C2)c1
InChIInChI=1S/C27H25NO/c1-21-9-8-14-24(15-21)18-28-19-25(16-22-10-4-2-5-11-22)27(29)26(20-28)17-23-12-6-3-7-13-23/h2-17H,18-20H2,1H3/b25-16+,26-17+
InChIKeyIOHRSORAVBEFSF-ZZZAPRPPSA-N
XLogP5.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.50
LogP ≤ 55.55
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-dibenzylidene-1-[(3-methylphenyl)methyl]piperidin-4-one?
The IUPAC name of (3E,5E)-3,5-dibenzylidene-1-[(3-methylphenyl)methyl]piperidin-4-one (CID 134152970) is (3E,5E)-3,5-dibenzylidene-1-[(3-methylphenyl)methyl]piperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-dibenzylidene-1-[(3-methylphenyl)methyl]piperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-dibenzylidene-1-[(3-methylphenyl)methyl]piperidin-4-one is Cc1cccc(CN2C/C(=C\c3ccccc3)C(=O)/C(=C/c3ccccc3)C2)c1.
What is the InChIKey of (3E,5E)-3,5-dibenzylidene-1-[(3-methylphenyl)methyl]piperidin-4-one?
The InChIKey is IOHRSORAVBEFSF-ZZZAPRPPSA-N. The full InChI is InChI=1S/C27H25NO/c1-21-9-8-14-24(15-21)18-28-19-25(16-22-10-4-2-5-11-22)27(29)26(20-28)17-23-12-6-3-7-13-23/h2-17H,18-20H2,1H3/b25-16+,26-17+.
What are the key properties of (3E,5E)-3,5-dibenzylidene-1-[(3-methylphenyl)methyl]piperidin-4-one?
(3E,5E)-3,5-dibenzylidene-1-[(3-methylphenyl)methyl]piperidin-4-one has a molecular weight of 379.50 g/mol, XLogP of 5.55, 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-dibenzylidene-1-[(3-methylphenyl)methyl]piperidin-4-one is sourced from PubChem (CID 134152970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).