(2E,4E)-5-(4-bromophenyl)-6-oxo-6-phenyl-3-piperidin-1-ylhexa-2,4-dienenitrile

C23H21BrN2O — CID 132568726

IUPAC(2E,4E)-5-(4-bromophenyl)-6-oxo-6-phenyl-3-piperidin-1-ylhexa-2,4-dienenitrile
SMILESN#C/C=C(\C=C(\C(=O)c1ccccc1)c1ccc(Br)cc1)N1CCCCC1
InChIInChI=1S/C23H21BrN2O/c24-20-11-9-18(10-12-20)22(23(27)19-7-3-1-4-8-19)17-21(13-14-25)26-15-5-2-6-16-26/h1,3-4,7-13,17H,2,5-6,15-16H2/b21-13+,22-17+
InChIKeyGBKSDHZIPWCCGT-BRAPJGFWSA-N
MW421.34 g/mol
LogP5.61
Rot. Bonds5

About (2E,4E)-5-(4-bromophenyl)-6-oxo-6-phenyl-3-piperidin-1-ylhexa-2,4-dienenitrile

(2E,4E)-5-(4-bromophenyl)-6-oxo-6-phenyl-3-piperidin-1-ylhexa-2,4-dienenitrile (PubChem CID 132568726) has the molecular formula C23H21BrN2O and a molecular weight of 421.34 g/mol. Its IUPAC name is (2E,4E)-5-(4-bromophenyl)-6-oxo-6-phenyl-3-piperidin-1-ylhexa-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-5-(4-bromophenyl)-6-oxo-6-phenyl-3-piperidin-1-ylhexa-2,4-dienenitrile
PubChem CID132568726
Molecular FormulaC23H21BrN2O
Molecular Weight421.34 g/mol
Exact Mass420.08
IUPAC Name(2E,4E)-5-(4-bromophenyl)-6-oxo-6-phenyl-3-piperidin-1-ylhexa-2,4-dienenitrile
SMILESN#C/C=C(\C=C(\C(=O)c1ccccc1)c1ccc(Br)cc1)N1CCCCC1
InChIInChI=1S/C23H21BrN2O/c24-20-11-9-18(10-12-20)22(23(27)19-7-3-1-4-8-19)17-21(13-14-25)26-15-5-2-6-16-26/h1,3-4,7-13,17H,2,5-6,15-16H2/b21-13+,22-17+
InChIKeyGBKSDHZIPWCCGT-BRAPJGFWSA-N
XLogP5.61
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.34
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(4-bromophenyl)-6-oxo-6-phenyl-3-piperidin-1-ylhexa-2,4-dienenitrile?
The IUPAC name of (2E,4E)-5-(4-bromophenyl)-6-oxo-6-phenyl-3-piperidin-1-ylhexa-2,4-dienenitrile (CID 132568726) is (2E,4E)-5-(4-bromophenyl)-6-oxo-6-phenyl-3-piperidin-1-ylhexa-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-5-(4-bromophenyl)-6-oxo-6-phenyl-3-piperidin-1-ylhexa-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-5-(4-bromophenyl)-6-oxo-6-phenyl-3-piperidin-1-ylhexa-2,4-dienenitrile is N#C/C=C(\C=C(\C(=O)c1ccccc1)c1ccc(Br)cc1)N1CCCCC1.
What is the InChIKey of (2E,4E)-5-(4-bromophenyl)-6-oxo-6-phenyl-3-piperidin-1-ylhexa-2,4-dienenitrile?
The InChIKey is GBKSDHZIPWCCGT-BRAPJGFWSA-N. The full InChI is InChI=1S/C23H21BrN2O/c24-20-11-9-18(10-12-20)22(23(27)19-7-3-1-4-8-19)17-21(13-14-25)26-15-5-2-6-16-26/h1,3-4,7-13,17H,2,5-6,15-16H2/b21-13+,22-17+.
What are the key properties of (2E,4E)-5-(4-bromophenyl)-6-oxo-6-phenyl-3-piperidin-1-ylhexa-2,4-dienenitrile?
(2E,4E)-5-(4-bromophenyl)-6-oxo-6-phenyl-3-piperidin-1-ylhexa-2,4-dienenitrile has a molecular weight of 421.34 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(4-bromophenyl)-6-oxo-6-phenyl-3-piperidin-1-ylhexa-2,4-dienenitrile is sourced from PubChem (CID 132568726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).