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

C24H18BrNO — CID 6305373

IUPAC(3E)-3-[(4-bromophenyl)methylidene]-1-(4-methylphenyl)-5-phenylpyrrol-2-one
SMILESCc1ccc(N2C(=O)/C(=C/c3ccc(Br)cc3)C=C2c2ccccc2)cc1
InChIInChI=1S/C24H18BrNO/c1-17-7-13-22(14-8-17)26-23(19-5-3-2-4-6-19)16-20(24(26)27)15-18-9-11-21(25)12-10-18/h2-16H,1H3/b20-15+
InChIKeyBVOLARYJGSYJPW-HMMYKYKNSA-N
MW416.32 g/mol
LogP6.23
Rot. Bonds3

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

(3E)-3-[(4-bromophenyl)methylidene]-1-(4-methylphenyl)-5-phenylpyrrol-2-one (PubChem CID 6305373) has the molecular formula C24H18BrNO and a molecular weight of 416.32 g/mol. Its IUPAC name is (3E)-3-[(4-bromophenyl)methylidene]-1-(4-methylphenyl)-5-phenylpyrrol-2-one.

Molecular Properties

Compound Name(3E)-3-[(4-bromophenyl)methylidene]-1-(4-methylphenyl)-5-phenylpyrrol-2-one
PubChem CID6305373
Molecular FormulaC24H18BrNO
Molecular Weight416.32 g/mol
Exact Mass415.06
IUPAC Name(3E)-3-[(4-bromophenyl)methylidene]-1-(4-methylphenyl)-5-phenylpyrrol-2-one
SMILESCc1ccc(N2C(=O)/C(=C/c3ccc(Br)cc3)C=C2c2ccccc2)cc1
InChIInChI=1S/C24H18BrNO/c1-17-7-13-22(14-8-17)26-23(19-5-3-2-4-6-19)16-20(24(26)27)15-18-9-11-21(25)12-10-18/h2-16H,1H3/b20-15+
InChIKeyBVOLARYJGSYJPW-HMMYKYKNSA-N
XLogP6.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.32
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (3E)-3-[(4-bromophenyl)methylidene]-1-(4-methylphenyl)-5-phenylpyrrol-2-one?
The IUPAC name of (3E)-3-[(4-bromophenyl)methylidene]-1-(4-methylphenyl)-5-phenylpyrrol-2-one (CID 6305373) is (3E)-3-[(4-bromophenyl)methylidene]-1-(4-methylphenyl)-5-phenylpyrrol-2-one.
What is the SMILES notation for (3E)-3-[(4-bromophenyl)methylidene]-1-(4-methylphenyl)-5-phenylpyrrol-2-one?
The canonical SMILES for (3E)-3-[(4-bromophenyl)methylidene]-1-(4-methylphenyl)-5-phenylpyrrol-2-one is Cc1ccc(N2C(=O)/C(=C/c3ccc(Br)cc3)C=C2c2ccccc2)cc1.
What is the InChIKey of (3E)-3-[(4-bromophenyl)methylidene]-1-(4-methylphenyl)-5-phenylpyrrol-2-one?
The InChIKey is BVOLARYJGSYJPW-HMMYKYKNSA-N. The full InChI is InChI=1S/C24H18BrNO/c1-17-7-13-22(14-8-17)26-23(19-5-3-2-4-6-19)16-20(24(26)27)15-18-9-11-21(25)12-10-18/h2-16H,1H3/b20-15+.
What are the key properties of (3E)-3-[(4-bromophenyl)methylidene]-1-(4-methylphenyl)-5-phenylpyrrol-2-one?
(3E)-3-[(4-bromophenyl)methylidene]-1-(4-methylphenyl)-5-phenylpyrrol-2-one has a molecular weight of 416.32 g/mol, XLogP of 6.23, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-bromophenyl)methylidene]-1-(4-methylphenyl)-5-phenylpyrrol-2-one is sourced from PubChem (CID 6305373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).