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

C20H18BrClN2O3 — CID 126227610

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

(5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione (PubChem CID 126227610) has the molecular formula C20H18BrClN2O3 and a molecular weight of 449.73 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione
• PubChem CID: 126227610
• Molecular Formula: C20H18BrClN2O3
• Molecular Weight: 449.73 g/mol
• Exact Mass: 448.02
• IUPAC Name: (5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione
• SMILES: CC[C@@H](C)Oc1ccc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br
• InChI: InChI=1S/C20H18BrClN2O3/c1-3-12(2)27-18-9-4-13(10-16(18)21)11-17-19(25)24(20(26)23-17)15-7-5-14(22)6-8-15/h4-12H,3H2,1-2H3,(H,23,26)/b17-11+/t12-/m1/s1
• InChIKey: PXPZIRFXNQZIKU-PBSOMRJOSA-N
• XLogP: 5.38
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.73
LogP ≤ 5	5.38
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-chlorophenyl)imidazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione (CID 126227610) is (5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione is CC[C@@H](C)Oc1ccc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br.

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

The InChIKey is PXPZIRFXNQZIKU-PBSOMRJOSA-N. The full InChI is InChI=1S/C20H18BrClN2O3/c1-3-12(2)27-18-9-4-13(10-16(18)21)11-17-19(25)24(20(26)23-17)15-7-5-14(22)6-8-15/h4-12H,3H2,1-2H3,(H,23,26)/b17-11+/t12-/m1/s1.

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

(5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione has a molecular weight of 449.73 g/mol, XLogP of 5.38, 5 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-chlorophenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 126227610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).