3-[(4-tert-butylphenyl)methylidene]-5-[(2-methoxyphenyl)methylidene]piperidin-4-one

C24H27NO2 — CID 141445448

IUPAC3-[(4-tert-butylphenyl)methylidene]-5-[(2-methoxyphenyl)methylidene]piperidin-4-one
SMILESCOc1ccccc1C=C1CNCC(=Cc2ccc(C(C)(C)C)cc2)C1=O
InChIInChI=1S/C24H27NO2/c1-24(2,3)21-11-9-17(10-12-21)13-19-15-25-16-20(23(19)26)14-18-7-5-6-8-22(18)27-4/h5-14,25H,15-16H2,1-4H3
InChIKeyUZKLCBPPQRYEPY-UHFFFAOYSA-N
MW361.49 g/mol
LogP4.63
Rot. Bonds3

About 3-[(4-tert-butylphenyl)methylidene]-5-[(2-methoxyphenyl)methylidene]piperidin-4-one

3-[(4-tert-butylphenyl)methylidene]-5-[(2-methoxyphenyl)methylidene]piperidin-4-one (PubChem CID 141445448) has the molecular formula C24H27NO2 and a molecular weight of 361.49 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methylidene]-5-[(2-methoxyphenyl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)methylidene]-5-[(2-methoxyphenyl)methylidene]piperidin-4-one
PubChem CID141445448
Molecular FormulaC24H27NO2
Molecular Weight361.49 g/mol
Exact Mass361.20
IUPAC Name3-[(4-tert-butylphenyl)methylidene]-5-[(2-methoxyphenyl)methylidene]piperidin-4-one
SMILESCOc1ccccc1C=C1CNCC(=Cc2ccc(C(C)(C)C)cc2)C1=O
InChIInChI=1S/C24H27NO2/c1-24(2,3)21-11-9-17(10-12-21)13-19-15-25-16-20(23(19)26)14-18-7-5-6-8-22(18)27-4/h5-14,25H,15-16H2,1-4H3
InChIKeyUZKLCBPPQRYEPY-UHFFFAOYSA-N
XLogP4.63
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[(4-tert-butylphenyl)methylidene]-5-[(2-methoxyphenyl)methylidene]piperidin-4-one?
The IUPAC name of 3-[(4-tert-butylphenyl)methylidene]-5-[(2-methoxyphenyl)methylidene]piperidin-4-one (CID 141445448) is 3-[(4-tert-butylphenyl)methylidene]-5-[(2-methoxyphenyl)methylidene]piperidin-4-one.
What is the SMILES notation for 3-[(4-tert-butylphenyl)methylidene]-5-[(2-methoxyphenyl)methylidene]piperidin-4-one?
The canonical SMILES for 3-[(4-tert-butylphenyl)methylidene]-5-[(2-methoxyphenyl)methylidene]piperidin-4-one is COc1ccccc1C=C1CNCC(=Cc2ccc(C(C)(C)C)cc2)C1=O.
What is the InChIKey of 3-[(4-tert-butylphenyl)methylidene]-5-[(2-methoxyphenyl)methylidene]piperidin-4-one?
The InChIKey is UZKLCBPPQRYEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO2/c1-24(2,3)21-11-9-17(10-12-21)13-19-15-25-16-20(23(19)26)14-18-7-5-6-8-22(18)27-4/h5-14,25H,15-16H2,1-4H3.
What are the key properties of 3-[(4-tert-butylphenyl)methylidene]-5-[(2-methoxyphenyl)methylidene]piperidin-4-one?
3-[(4-tert-butylphenyl)methylidene]-5-[(2-methoxyphenyl)methylidene]piperidin-4-one has a molecular weight of 361.49 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)methylidene]-5-[(2-methoxyphenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 141445448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).