3-[(4-bromophenyl)methylidene]-5-phenyl-1-quinolin-6-ylpyrrol-2-one

C26H17BrN2O — CID 6617541

IUPAC3-[(4-bromophenyl)methylidene]-5-phenyl-1-quinolin-6-ylpyrrol-2-one
SMILESO=C1C(=Cc2ccc(Br)cc2)C=C(c2ccccc2)N1c1ccc2ncccc2c1
InChIInChI=1S/C26H17BrN2O/c27-22-10-8-18(9-11-22)15-21-17-25(19-5-2-1-3-6-19)29(26(21)30)23-12-13-24-20(16-23)7-4-14-28-24/h1-17H
InChIKeyASIFBWAYAFWCEO-UHFFFAOYSA-N
MW453.34 g/mol
LogP6.47
Rot. Bonds3

About 3-[(4-bromophenyl)methylidene]-5-phenyl-1-quinolin-6-ylpyrrol-2-one

3-[(4-bromophenyl)methylidene]-5-phenyl-1-quinolin-6-ylpyrrol-2-one (PubChem CID 6617541) has the molecular formula C26H17BrN2O and a molecular weight of 453.34 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methylidene]-5-phenyl-1-quinolin-6-ylpyrrol-2-one.

Molecular Properties

Compound Name3-[(4-bromophenyl)methylidene]-5-phenyl-1-quinolin-6-ylpyrrol-2-one
PubChem CID6617541
Molecular FormulaC26H17BrN2O
Molecular Weight453.34 g/mol
Exact Mass452.05
IUPAC Name3-[(4-bromophenyl)methylidene]-5-phenyl-1-quinolin-6-ylpyrrol-2-one
SMILESO=C1C(=Cc2ccc(Br)cc2)C=C(c2ccccc2)N1c1ccc2ncccc2c1
InChIInChI=1S/C26H17BrN2O/c27-22-10-8-18(9-11-22)15-21-17-25(19-5-2-1-3-6-19)29(26(21)30)23-12-13-24-20(16-23)7-4-14-28-24/h1-17H
InChIKeyASIFBWAYAFWCEO-UHFFFAOYSA-N
XLogP6.47
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.34
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', '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-[(4-bromophenyl)methylidene]-5-phenyl-1-quinolin-6-ylpyrrol-2-one?
The IUPAC name of 3-[(4-bromophenyl)methylidene]-5-phenyl-1-quinolin-6-ylpyrrol-2-one (CID 6617541) is 3-[(4-bromophenyl)methylidene]-5-phenyl-1-quinolin-6-ylpyrrol-2-one.
What is the SMILES notation for 3-[(4-bromophenyl)methylidene]-5-phenyl-1-quinolin-6-ylpyrrol-2-one?
The canonical SMILES for 3-[(4-bromophenyl)methylidene]-5-phenyl-1-quinolin-6-ylpyrrol-2-one is O=C1C(=Cc2ccc(Br)cc2)C=C(c2ccccc2)N1c1ccc2ncccc2c1.
What is the InChIKey of 3-[(4-bromophenyl)methylidene]-5-phenyl-1-quinolin-6-ylpyrrol-2-one?
The InChIKey is ASIFBWAYAFWCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17BrN2O/c27-22-10-8-18(9-11-22)15-21-17-25(19-5-2-1-3-6-19)29(26(21)30)23-12-13-24-20(16-23)7-4-14-28-24/h1-17H.
What are the key properties of 3-[(4-bromophenyl)methylidene]-5-phenyl-1-quinolin-6-ylpyrrol-2-one?
3-[(4-bromophenyl)methylidene]-5-phenyl-1-quinolin-6-ylpyrrol-2-one has a molecular weight of 453.34 g/mol, XLogP of 6.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methylidene]-5-phenyl-1-quinolin-6-ylpyrrol-2-one is sourced from PubChem (CID 6617541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).