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

C20H15Br4NO3 — CID 24827558

IUPAC(3E,5E)-3,5-bis[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1-methylpiperidin-4-one
SMILESCN1C/C(=C\c2cc(Br)c(O)c(Br)c2)C(=O)/C(=C/c2cc(Br)c(O)c(Br)c2)C1
InChIInChI=1S/C20H15Br4NO3/c1-25-8-12(2-10-4-14(21)19(27)15(22)5-10)18(26)13(9-25)3-11-6-16(23)20(28)17(24)7-11/h2-7,27-28H,8-9H2,1H3/b12-2+,13-3+
InChIKeySBZKOOAOHRJMSI-TUOIWHRTSA-N
MW636.96 g/mol
LogP6.13
Rot. Bonds2

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

(3E,5E)-3,5-bis[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1-methylpiperidin-4-one (PubChem CID 24827558) has the molecular formula C20H15Br4NO3 and a molecular weight of 636.96 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1-methylpiperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1-methylpiperidin-4-one
PubChem CID24827558
Molecular FormulaC20H15Br4NO3
Molecular Weight636.96 g/mol
Exact Mass632.78
IUPAC Name(3E,5E)-3,5-bis[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1-methylpiperidin-4-one
SMILESCN1C/C(=C\c2cc(Br)c(O)c(Br)c2)C(=O)/C(=C/c2cc(Br)c(O)c(Br)c2)C1
InChIInChI=1S/C20H15Br4NO3/c1-25-8-12(2-10-4-14(21)19(27)15(22)5-10)18(26)13(9-25)3-11-6-16(23)20(28)17(24)7-11/h2-7,27-28H,8-9H2,1H3/b12-2+,13-3+
InChIKeySBZKOOAOHRJMSI-TUOIWHRTSA-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 (3E,5E)-3,5-bis[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1-methylpiperidin-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1-methylpiperidin-4-one (CID 24827558) is (3E,5E)-3,5-bis[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1-methylpiperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1-methylpiperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1-methylpiperidin-4-one is CN1C/C(=C\c2cc(Br)c(O)c(Br)c2)C(=O)/C(=C/c2cc(Br)c(O)c(Br)c2)C1.
What is the InChIKey of (3E,5E)-3,5-bis[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1-methylpiperidin-4-one?
The InChIKey is SBZKOOAOHRJMSI-TUOIWHRTSA-N. The full InChI is InChI=1S/C20H15Br4NO3/c1-25-8-12(2-10-4-14(21)19(27)15(22)5-10)18(26)13(9-25)3-11-6-16(23)20(28)17(24)7-11/h2-7,27-28H,8-9H2,1H3/b12-2+,13-3+.
What are the key properties of (3E,5E)-3,5-bis[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1-methylpiperidin-4-one?
(3E,5E)-3,5-bis[(3,5-dibromo-4-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 (3E,5E)-3,5-bis[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1-methylpiperidin-4-one is sourced from PubChem (CID 24827558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).