3,5-bis[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1-methylpiperidin-4-one

C20H15Br4NO3 — CID 4689880

IUPAC3,5-bis[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1-methylpiperidin-4-one
SMILESCN1CC(=Cc2cc(Br)cc(Br)c2O)C(=O)C(=Cc2cc(Br)cc(Br)c2O)C1
InChIInChI=1S/C20H15Br4NO3/c1-25-8-12(2-10-4-14(21)6-16(23)19(10)27)18(26)13(9-25)3-11-5-15(22)7-17(24)20(11)28/h2-7,27-28H,8-9H2,1H3
InChIKeyHJTSRRGPOZOADU-UHFFFAOYSA-N
MW636.96 g/mol
LogP6.13
Rot. Bonds2

About 3,5-bis[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1-methylpiperidin-4-one

3,5-bis[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1-methylpiperidin-4-one (PubChem CID 4689880) has the molecular formula C20H15Br4NO3 and a molecular weight of 636.96 g/mol. Its IUPAC name is 3,5-bis[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1-methylpiperidin-4-one.

Molecular Properties

Compound Name3,5-bis[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1-methylpiperidin-4-one
PubChem CID4689880
Molecular FormulaC20H15Br4NO3
Molecular Weight636.96 g/mol
Exact Mass632.78
IUPAC Name3,5-bis[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1-methylpiperidin-4-one
SMILESCN1CC(=Cc2cc(Br)cc(Br)c2O)C(=O)C(=Cc2cc(Br)cc(Br)c2O)C1
InChIInChI=1S/C20H15Br4NO3/c1-25-8-12(2-10-4-14(21)6-16(23)19(10)27)18(26)13(9-25)3-11-5-15(22)7-17(24)20(11)28/h2-7,27-28H,8-9H2,1H3
InChIKeyHJTSRRGPOZOADU-UHFFFAOYSA-N
XLogP6.13
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.96
LogP ≤ 56.13
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 3,5-bis[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1-methylpiperidin-4-one?
The IUPAC name of 3,5-bis[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1-methylpiperidin-4-one (CID 4689880) is 3,5-bis[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1-methylpiperidin-4-one.
What is the SMILES notation for 3,5-bis[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1-methylpiperidin-4-one?
The canonical SMILES for 3,5-bis[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1-methylpiperidin-4-one is CN1CC(=Cc2cc(Br)cc(Br)c2O)C(=O)C(=Cc2cc(Br)cc(Br)c2O)C1.
What is the InChIKey of 3,5-bis[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1-methylpiperidin-4-one?
The InChIKey is HJTSRRGPOZOADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Br4NO3/c1-25-8-12(2-10-4-14(21)6-16(23)19(10)27)18(26)13(9-25)3-11-5-15(22)7-17(24)20(11)28/h2-7,27-28H,8-9H2,1H3.
What are the key properties of 3,5-bis[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1-methylpiperidin-4-one?
3,5-bis[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1-methylpiperidin-4-one has a molecular weight of 636.96 g/mol, XLogP of 6.13, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1-methylpiperidin-4-one is sourced from PubChem (CID 4689880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).