3-[(4-bromophenyl)methylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrol-2-one

C23H16BrNO2 — CID 6620584

IUPAC3-[(4-bromophenyl)methylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrol-2-one
SMILESO=C1C(=Cc2ccc(Br)cc2)C=C(c2ccccc2)N1c1ccccc1O
InChIInChI=1S/C23H16BrNO2/c24-19-12-10-16(11-13-19)14-18-15-21(17-6-2-1-3-7-17)25(23(18)27)20-8-4-5-9-22(20)26/h1-15,26H
InChIKeyCJOVWWBJTBBBSU-UHFFFAOYSA-N
MW418.29 g/mol
LogP5.63
Rot. Bonds3

About 3-[(4-bromophenyl)methylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrol-2-one

3-[(4-bromophenyl)methylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrol-2-one (PubChem CID 6620584) has the molecular formula C23H16BrNO2 and a molecular weight of 418.29 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrol-2-one.

Molecular Properties

Compound Name3-[(4-bromophenyl)methylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrol-2-one
PubChem CID6620584
Molecular FormulaC23H16BrNO2
Molecular Weight418.29 g/mol
Exact Mass417.04
IUPAC Name3-[(4-bromophenyl)methylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrol-2-one
SMILESO=C1C(=Cc2ccc(Br)cc2)C=C(c2ccccc2)N1c1ccccc1O
InChIInChI=1S/C23H16BrNO2/c24-19-12-10-16(11-13-19)14-18-15-21(17-6-2-1-3-7-17)25(23(18)27)20-8-4-5-9-22(20)26/h1-15,26H
InChIKeyCJOVWWBJTBBBSU-UHFFFAOYSA-N
XLogP5.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.29
LogP ≤ 55.63
H-Bond Donors ≤ 51
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]-1-(2-hydroxyphenyl)-5-phenylpyrrol-2-one?
The IUPAC name of 3-[(4-bromophenyl)methylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrol-2-one (CID 6620584) is 3-[(4-bromophenyl)methylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrol-2-one.
What is the SMILES notation for 3-[(4-bromophenyl)methylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrol-2-one?
The canonical SMILES for 3-[(4-bromophenyl)methylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrol-2-one is O=C1C(=Cc2ccc(Br)cc2)C=C(c2ccccc2)N1c1ccccc1O.
What is the InChIKey of 3-[(4-bromophenyl)methylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrol-2-one?
The InChIKey is CJOVWWBJTBBBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrNO2/c24-19-12-10-16(11-13-19)14-18-15-21(17-6-2-1-3-7-17)25(23(18)27)20-8-4-5-9-22(20)26/h1-15,26H.
What are the key properties of 3-[(4-bromophenyl)methylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrol-2-one?
3-[(4-bromophenyl)methylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrol-2-one has a molecular weight of 418.29 g/mol, XLogP of 5.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrol-2-one is sourced from PubChem (CID 6620584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).