(3Z,5E)-3,5-bis[(3-bromophenyl)methylidene]-1-(2-phenylethyl)piperidin-4-one

C27H23Br2NO — CID 139486645

IUPAC(3Z,5E)-3,5-bis[(3-bromophenyl)methylidene]-1-(2-phenylethyl)piperidin-4-one
SMILESO=C1/C(=C\c2cccc(Br)c2)CN(CCc2ccccc2)C/C1=C\c1cccc(Br)c1
InChIInChI=1S/C27H23Br2NO/c28-25-10-4-8-21(16-25)14-23-18-30(13-12-20-6-2-1-3-7-20)19-24(27(23)31)15-22-9-5-11-26(29)17-22/h1-11,14-17H,12-13,18-19H2/b23-14-,24-15+
InChIKeyIUYWIBUJNJZTRZ-PMICNGQHSA-N
MW537.30 g/mol
LogP6.81
Rot. Bonds5

About (3Z,5E)-3,5-bis[(3-bromophenyl)methylidene]-1-(2-phenylethyl)piperidin-4-one

(3Z,5E)-3,5-bis[(3-bromophenyl)methylidene]-1-(2-phenylethyl)piperidin-4-one (PubChem CID 139486645) has the molecular formula C27H23Br2NO and a molecular weight of 537.30 g/mol. Its IUPAC name is (3Z,5E)-3,5-bis[(3-bromophenyl)methylidene]-1-(2-phenylethyl)piperidin-4-one.

Molecular Properties

Compound Name(3Z,5E)-3,5-bis[(3-bromophenyl)methylidene]-1-(2-phenylethyl)piperidin-4-one
PubChem CID139486645
Molecular FormulaC27H23Br2NO
Molecular Weight537.30 g/mol
Exact Mass535.01
IUPAC Name(3Z,5E)-3,5-bis[(3-bromophenyl)methylidene]-1-(2-phenylethyl)piperidin-4-one
SMILESO=C1/C(=C\c2cccc(Br)c2)CN(CCc2ccccc2)C/C1=C\c1cccc(Br)c1
InChIInChI=1S/C27H23Br2NO/c28-25-10-4-8-21(16-25)14-23-18-30(13-12-20-6-2-1-3-7-20)19-24(27(23)31)15-22-9-5-11-26(29)17-22/h1-11,14-17H,12-13,18-19H2/b23-14-,24-15+
InChIKeyIUYWIBUJNJZTRZ-PMICNGQHSA-N
XLogP6.81
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.30
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3Z,5E)-3,5-bis[(3-bromophenyl)methylidene]-1-(2-phenylethyl)piperidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-3,5-bis[(3-bromophenyl)methylidene]-1-(2-phenylethyl)piperidin-4-one?
The IUPAC name of (3Z,5E)-3,5-bis[(3-bromophenyl)methylidene]-1-(2-phenylethyl)piperidin-4-one (CID 139486645) is (3Z,5E)-3,5-bis[(3-bromophenyl)methylidene]-1-(2-phenylethyl)piperidin-4-one.
What is the SMILES notation for (3Z,5E)-3,5-bis[(3-bromophenyl)methylidene]-1-(2-phenylethyl)piperidin-4-one?
The canonical SMILES for (3Z,5E)-3,5-bis[(3-bromophenyl)methylidene]-1-(2-phenylethyl)piperidin-4-one is O=C1/C(=C\c2cccc(Br)c2)CN(CCc2ccccc2)C/C1=C\c1cccc(Br)c1.
What is the InChIKey of (3Z,5E)-3,5-bis[(3-bromophenyl)methylidene]-1-(2-phenylethyl)piperidin-4-one?
The InChIKey is IUYWIBUJNJZTRZ-PMICNGQHSA-N. The full InChI is InChI=1S/C27H23Br2NO/c28-25-10-4-8-21(16-25)14-23-18-30(13-12-20-6-2-1-3-7-20)19-24(27(23)31)15-22-9-5-11-26(29)17-22/h1-11,14-17H,12-13,18-19H2/b23-14-,24-15+.
What are the key properties of (3Z,5E)-3,5-bis[(3-bromophenyl)methylidene]-1-(2-phenylethyl)piperidin-4-one?
(3Z,5E)-3,5-bis[(3-bromophenyl)methylidene]-1-(2-phenylethyl)piperidin-4-one has a molecular weight of 537.30 g/mol, XLogP of 6.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-3,5-bis[(3-bromophenyl)methylidene]-1-(2-phenylethyl)piperidin-4-one is sourced from PubChem (CID 139486645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).