(3E,5E)-3,5-bis[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1-methylpiperidin-4-one

C24H27NO3 — CID 11394793

IUPAC(3E,5E)-3,5-bis[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1-methylpiperidin-4-one
SMILESCc1cc(/C=C2\CN(C)C/C(=C\c3cc(C)c(O)c(C)c3)C2=O)cc(C)c1O
InChIInChI=1S/C24H27NO3/c1-14-6-18(7-15(2)22(14)26)10-20-12-25(5)13-21(24(20)28)11-19-8-16(3)23(27)17(4)9-19/h6-11,26-27H,12-13H2,1-5H3/b20-10+,21-11+
InChIKeyKDTYVVMFLLNRKK-CLVAPQHMSA-N
MW377.48 g/mol
LogP4.31
Rot. Bonds2

About (3E,5E)-3,5-bis[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1-methylpiperidin-4-one

(3E,5E)-3,5-bis[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1-methylpiperidin-4-one (PubChem CID 11394793) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1-methylpiperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1-methylpiperidin-4-one
PubChem CID11394793
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Name(3E,5E)-3,5-bis[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1-methylpiperidin-4-one
SMILESCc1cc(/C=C2\CN(C)C/C(=C\c3cc(C)c(O)c(C)c3)C2=O)cc(C)c1O
InChIInChI=1S/C24H27NO3/c1-14-6-18(7-15(2)22(14)26)10-20-12-25(5)13-21(24(20)28)11-19-8-16(3)23(27)17(4)9-19/h6-11,26-27H,12-13H2,1-5H3/b20-10+,21-11+
InChIKeyKDTYVVMFLLNRKK-CLVAPQHMSA-N
XLogP4.31
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.31
H-Bond Donors ≤ 52
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)-3,5-bis[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1-methylpiperidin-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1-methylpiperidin-4-one (CID 11394793) is (3E,5E)-3,5-bis[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1-methylpiperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1-methylpiperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1-methylpiperidin-4-one is Cc1cc(/C=C2\CN(C)C/C(=C\c3cc(C)c(O)c(C)c3)C2=O)cc(C)c1O.
What is the InChIKey of (3E,5E)-3,5-bis[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1-methylpiperidin-4-one?
The InChIKey is KDTYVVMFLLNRKK-CLVAPQHMSA-N. The full InChI is InChI=1S/C24H27NO3/c1-14-6-18(7-15(2)22(14)26)10-20-12-25(5)13-21(24(20)28)11-19-8-16(3)23(27)17(4)9-19/h6-11,26-27H,12-13H2,1-5H3/b20-10+,21-11+.
What are the key properties of (3E,5E)-3,5-bis[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1-methylpiperidin-4-one?
(3E,5E)-3,5-bis[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1-methylpiperidin-4-one has a molecular weight of 377.48 g/mol, XLogP of 4.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1-methylpiperidin-4-one is sourced from PubChem (CID 11394793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).