(3E)-1-benzyl-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenylpyrrol-2-one

C25H20BrNO2 — CID 21211101

IUPAC(3E)-1-benzyl-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenylpyrrol-2-one
SMILESCOc1ccc(/C=C2\C=C(c3ccccc3)N(Cc3ccccc3)C2=O)cc1Br
InChIInChI=1S/C25H20BrNO2/c1-29-24-13-12-19(15-22(24)26)14-21-16-23(20-10-6-3-7-11-20)27(25(21)28)17-18-8-4-2-5-9-18/h2-16H,17H2,1H3/b21-14+
InChIKeyNZEZDEBRVVIYDJ-KGENOOAVSA-N
MW446.34 g/mol
LogP5.92
Rot. Bonds5

About (3E)-1-benzyl-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenylpyrrol-2-one

(3E)-1-benzyl-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenylpyrrol-2-one (PubChem CID 21211101) has the molecular formula C25H20BrNO2 and a molecular weight of 446.34 g/mol. Its IUPAC name is (3E)-1-benzyl-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenylpyrrol-2-one.

Molecular Properties

Compound Name(3E)-1-benzyl-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenylpyrrol-2-one
PubChem CID21211101
Molecular FormulaC25H20BrNO2
Molecular Weight446.34 g/mol
Exact Mass445.07
IUPAC Name(3E)-1-benzyl-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenylpyrrol-2-one
SMILESCOc1ccc(/C=C2\C=C(c3ccccc3)N(Cc3ccccc3)C2=O)cc1Br
InChIInChI=1S/C25H20BrNO2/c1-29-24-13-12-19(15-22(24)26)14-21-16-23(20-10-6-3-7-11-20)27(25(21)28)17-18-8-4-2-5-9-18/h2-16H,17H2,1H3/b21-14+
InChIKeyNZEZDEBRVVIYDJ-KGENOOAVSA-N
XLogP5.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.34
LogP ≤ 55.92
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'}

Analyze (3E)-1-benzyl-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenylpyrrol-2-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 (3E)-1-benzyl-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenylpyrrol-2-one?
The IUPAC name of (3E)-1-benzyl-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenylpyrrol-2-one (CID 21211101) is (3E)-1-benzyl-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenylpyrrol-2-one.
What is the SMILES notation for (3E)-1-benzyl-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenylpyrrol-2-one?
The canonical SMILES for (3E)-1-benzyl-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenylpyrrol-2-one is COc1ccc(/C=C2\C=C(c3ccccc3)N(Cc3ccccc3)C2=O)cc1Br.
What is the InChIKey of (3E)-1-benzyl-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenylpyrrol-2-one?
The InChIKey is NZEZDEBRVVIYDJ-KGENOOAVSA-N. The full InChI is InChI=1S/C25H20BrNO2/c1-29-24-13-12-19(15-22(24)26)14-21-16-23(20-10-6-3-7-11-20)27(25(21)28)17-18-8-4-2-5-9-18/h2-16H,17H2,1H3/b21-14+.
What are the key properties of (3E)-1-benzyl-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenylpyrrol-2-one?
(3E)-1-benzyl-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenylpyrrol-2-one has a molecular weight of 446.34 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-benzyl-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenylpyrrol-2-one is sourced from PubChem (CID 21211101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).