(5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione

C22H23BrN2O3 — CID 126250665

About (5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione

(5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione (PubChem CID 126250665) has the molecular formula C22H23BrN2O3 and a molecular weight of 443.34 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
• PubChem CID: 126250665
• Molecular Formula: C22H23BrN2O3
• Molecular Weight: 443.34 g/mol
• Exact Mass: 442.09
• IUPAC Name: (5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
• SMILES: CC[C@@H](C)Oc1ccc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1Br
• InChI: InChI=1S/C22H23BrN2O3/c1-4-15(3)28-20-10-9-17(11-18(20)23)12-19-21(26)25(22(27)24-19)13-16-7-5-14(2)6-8-16/h5-12,15H,4,13H2,1-3H3,(H,24,27)/b19-12+/t15-/m1/s1
• InChIKey: DHWNSFKLEGIZHI-IYSPOMMRSA-N
• XLogP: 5.03
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.34
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione (CID 126250665) is (5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione is CC[C@@H](C)Oc1ccc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1Br.

What is the InChIKey of (5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione?

The InChIKey is DHWNSFKLEGIZHI-IYSPOMMRSA-N. The full InChI is InChI=1S/C22H23BrN2O3/c1-4-15(3)28-20-10-9-17(11-18(20)23)12-19-21(26)25(22(27)24-19)13-16-7-5-14(2)6-8-16/h5-12,15H,4,13H2,1-3H3,(H,24,27)/b19-12+/t15-/m1/s1.

What are the key properties of (5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione?

(5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione has a molecular weight of 443.34 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 126250665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).