5-[2-(4-bromophenyl)ethyl]-5-methylimidazolidine-2,4-dione;5-methyl-5-[2-[4-(2-phenylethynyl)phenyl]ethyl]imidazolidine-2,4-dione

C32H31BrN4O4 — CID 158732289

About 5-[2-(4-bromophenyl)ethyl]-5-methylimidazolidine-2,4-dione;5-methyl-5-[2-[4-(2-phenylethynyl)phenyl]ethyl]imidazolidine-2,4-dione

5-[2-(4-bromophenyl)ethyl]-5-methylimidazolidine-2,4-dione;5-methyl-5-[2-[4-(2-phenylethynyl)phenyl]ethyl]imidazolidine-2,4-dione (PubChem CID 158732289) has the molecular formula C32H31BrN4O4 and a molecular weight of 615.53 g/mol. Its IUPAC name is 5-[2-(4-bromophenyl)ethyl]-5-methylimidazolidine-2,4-dione;5-methyl-5-[2-[4-(2-phenylethynyl)phenyl]ethyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[2-(4-bromophenyl)ethyl]-5-methylimidazolidine-2,4-dione;5-methyl-5-[2-[4-(2-phenylethynyl)phenyl]ethyl]imidazolidine-2,4-dione
• PubChem CID: 158732289
• Molecular Formula: C32H31BrN4O4
• Molecular Weight: 615.53 g/mol
• Exact Mass: 614.15
• IUPAC Name: 5-[2-(4-bromophenyl)ethyl]-5-methylimidazolidine-2,4-dione;5-methyl-5-[2-[4-(2-phenylethynyl)phenyl]ethyl]imidazolidine-2,4-dione
• SMILES: CC1(CCc2ccc(Br)cc2)NC(=O)NC1=O.CC1(CCc2ccc(C#Cc3ccccc3)cc2)NC(=O)NC1=O
• InChI: InChI=1S/C20H18N2O2.C12H13BrN2O2/c1-20(18(23)21-19(24)22-20)14-13-17-11-9-16(10-12-17)8-7-15-5-3-2-4-6-15;1-12(10(16)14-11(17)15-12)7-6-8-2-4-9(13)5-3-8/h2-6,9-12H,13-14H2,1H3,(H2,21,22,23,24);2-5H,6-7H2,1H3,(H2,14,15,16,17)
• InChIKey: ILFYWOHYZOBVQU-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 116.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.53
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-bromophenyl)ethyl]-5-methylimidazolidine-2,4-dione;5-methyl-5-[2-[4-(2-phenylethynyl)phenyl]ethyl]imidazolidine-2,4-dione?

The IUPAC name of 5-[2-(4-bromophenyl)ethyl]-5-methylimidazolidine-2,4-dione;5-methyl-5-[2-[4-(2-phenylethynyl)phenyl]ethyl]imidazolidine-2,4-dione (CID 158732289) is 5-[2-(4-bromophenyl)ethyl]-5-methylimidazolidine-2,4-dione;5-methyl-5-[2-[4-(2-phenylethynyl)phenyl]ethyl]imidazolidine-2,4-dione.

What is the SMILES notation for 5-[2-(4-bromophenyl)ethyl]-5-methylimidazolidine-2,4-dione;5-methyl-5-[2-[4-(2-phenylethynyl)phenyl]ethyl]imidazolidine-2,4-dione?

The canonical SMILES for 5-[2-(4-bromophenyl)ethyl]-5-methylimidazolidine-2,4-dione;5-methyl-5-[2-[4-(2-phenylethynyl)phenyl]ethyl]imidazolidine-2,4-dione is CC1(CCc2ccc(Br)cc2)NC(=O)NC1=O.CC1(CCc2ccc(C#Cc3ccccc3)cc2)NC(=O)NC1=O.

What is the InChIKey of 5-[2-(4-bromophenyl)ethyl]-5-methylimidazolidine-2,4-dione;5-methyl-5-[2-[4-(2-phenylethynyl)phenyl]ethyl]imidazolidine-2,4-dione?

The InChIKey is ILFYWOHYZOBVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2.C12H13BrN2O2/c1-20(18(23)21-19(24)22-20)14-13-17-11-9-16(10-12-17)8-7-15-5-3-2-4-6-15;1-12(10(16)14-11(17)15-12)7-6-8-2-4-9(13)5-3-8/h2-6,9-12H,13-14H2,1H3,(H2,21,22,23,24);2-5H,6-7H2,1H3,(H2,14,15,16,17).

What are the key properties of 5-[2-(4-bromophenyl)ethyl]-5-methylimidazolidine-2,4-dione;5-methyl-5-[2-[4-(2-phenylethynyl)phenyl]ethyl]imidazolidine-2,4-dione?

5-[2-(4-bromophenyl)ethyl]-5-methylimidazolidine-2,4-dione;5-methyl-5-[2-[4-(2-phenylethynyl)phenyl]ethyl]imidazolidine-2,4-dione has a molecular weight of 615.53 g/mol, XLogP of 4.60, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-bromophenyl)ethyl]-5-methylimidazolidine-2,4-dione;5-methyl-5-[2-[4-(2-phenylethynyl)phenyl]ethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 158732289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).