(3E,5E)-3,5-bis[(3-bromo-4-methoxyphenyl)methylidene]-1-methylpiperidin-4-one

C22H21Br2NO3 — CID 46505742

IUPAC(3E,5E)-3,5-bis[(3-bromo-4-methoxyphenyl)methylidene]-1-methylpiperidin-4-one
SMILESCOc1ccc(/C=C2\CN(C)C/C(=C\c3ccc(OC)c(Br)c3)C2=O)cc1Br
InChIInChI=1S/C22H21Br2NO3/c1-25-12-16(8-14-4-6-20(27-2)18(23)10-14)22(26)17(13-25)9-15-5-7-21(28-3)19(24)11-15/h4-11H,12-13H2,1-3H3/b16-8+,17-9+
InChIKeySYULOIQVQBNHSI-GONBZBRSSA-N
MW507.22 g/mol
LogP5.21
Rot. Bonds4

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

(3E,5E)-3,5-bis[(3-bromo-4-methoxyphenyl)methylidene]-1-methylpiperidin-4-one (PubChem CID 46505742) has the molecular formula C22H21Br2NO3 and a molecular weight of 507.22 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(3-bromo-4-methoxyphenyl)methylidene]-1-methylpiperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(3-bromo-4-methoxyphenyl)methylidene]-1-methylpiperidin-4-one
PubChem CID46505742
Molecular FormulaC22H21Br2NO3
Molecular Weight507.22 g/mol
Exact Mass504.99
IUPAC Name(3E,5E)-3,5-bis[(3-bromo-4-methoxyphenyl)methylidene]-1-methylpiperidin-4-one
SMILESCOc1ccc(/C=C2\CN(C)C/C(=C\c3ccc(OC)c(Br)c3)C2=O)cc1Br
InChIInChI=1S/C22H21Br2NO3/c1-25-12-16(8-14-4-6-20(27-2)18(23)10-14)22(26)17(13-25)9-15-5-7-21(28-3)19(24)11-15/h4-11H,12-13H2,1-3H3/b16-8+,17-9+
InChIKeySYULOIQVQBNHSI-GONBZBRSSA-N
XLogP5.21
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.22
LogP ≤ 55.21
H-Bond Donors ≤ 50
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-bromo-4-methoxyphenyl)methylidene]-1-methylpiperidin-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(3-bromo-4-methoxyphenyl)methylidene]-1-methylpiperidin-4-one (CID 46505742) is (3E,5E)-3,5-bis[(3-bromo-4-methoxyphenyl)methylidene]-1-methylpiperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(3-bromo-4-methoxyphenyl)methylidene]-1-methylpiperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(3-bromo-4-methoxyphenyl)methylidene]-1-methylpiperidin-4-one is COc1ccc(/C=C2\CN(C)C/C(=C\c3ccc(OC)c(Br)c3)C2=O)cc1Br.
What is the InChIKey of (3E,5E)-3,5-bis[(3-bromo-4-methoxyphenyl)methylidene]-1-methylpiperidin-4-one?
The InChIKey is SYULOIQVQBNHSI-GONBZBRSSA-N. The full InChI is InChI=1S/C22H21Br2NO3/c1-25-12-16(8-14-4-6-20(27-2)18(23)10-14)22(26)17(13-25)9-15-5-7-21(28-3)19(24)11-15/h4-11H,12-13H2,1-3H3/b16-8+,17-9+.
What are the key properties of (3E,5E)-3,5-bis[(3-bromo-4-methoxyphenyl)methylidene]-1-methylpiperidin-4-one?
(3E,5E)-3,5-bis[(3-bromo-4-methoxyphenyl)methylidene]-1-methylpiperidin-4-one has a molecular weight of 507.22 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[(3-bromo-4-methoxyphenyl)methylidene]-1-methylpiperidin-4-one is sourced from PubChem (CID 46505742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).