4-[5-[(4-bromophenyl)methyl]-3-(3,5-dichlorophenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]butanoic acid

C21H19BrCl2N2O4 — CID 18682541

About 4-[5-[(4-bromophenyl)methyl]-3-(3,5-dichlorophenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]butanoic acid

4-[5-[(4-bromophenyl)methyl]-3-(3,5-dichlorophenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]butanoic acid (PubChem CID 18682541) has the molecular formula C21H19BrCl2N2O4 and a molecular weight of 514.20 g/mol. Its IUPAC name is 4-[5-[(4-bromophenyl)methyl]-3-(3,5-dichlorophenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[5-[(4-bromophenyl)methyl]-3-(3,5-dichlorophenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]butanoic acid
• PubChem CID: 18682541
• Molecular Formula: C21H19BrCl2N2O4
• Molecular Weight: 514.20 g/mol
• Exact Mass: 511.99
• IUPAC Name: 4-[5-[(4-bromophenyl)methyl]-3-(3,5-dichlorophenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]butanoic acid
• SMILES: CC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)N1CCCC(=O)O
• InChI: InChI=1S/C21H19BrCl2N2O4/c1-21(12-13-4-6-14(22)7-5-13)19(29)26(17-10-15(23)9-16(24)11-17)20(30)25(21)8-2-3-18(27)28/h4-7,9-11H,2-3,8,12H2,1H3,(H,27,28)
• InChIKey: AJOGNMHFQWUSNU-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 77.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.20
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-bromophenyl)methyl]-3-(3,5-dichlorophenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]butanoic acid?

The IUPAC name of 4-[5-[(4-bromophenyl)methyl]-3-(3,5-dichlorophenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]butanoic acid (CID 18682541) is 4-[5-[(4-bromophenyl)methyl]-3-(3,5-dichlorophenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]butanoic acid.

What is the SMILES notation for 4-[5-[(4-bromophenyl)methyl]-3-(3,5-dichlorophenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]butanoic acid?

The canonical SMILES for 4-[5-[(4-bromophenyl)methyl]-3-(3,5-dichlorophenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]butanoic acid is CC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)N1CCCC(=O)O.

What is the InChIKey of 4-[5-[(4-bromophenyl)methyl]-3-(3,5-dichlorophenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]butanoic acid?

The InChIKey is AJOGNMHFQWUSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrCl2N2O4/c1-21(12-13-4-6-14(22)7-5-13)19(29)26(17-10-15(23)9-16(24)11-17)20(30)25(21)8-2-3-18(27)28/h4-7,9-11H,2-3,8,12H2,1H3,(H,27,28).

What are the key properties of 4-[5-[(4-bromophenyl)methyl]-3-(3,5-dichlorophenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]butanoic acid?

4-[5-[(4-bromophenyl)methyl]-3-(3,5-dichlorophenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]butanoic acid has a molecular weight of 514.20 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(4-bromophenyl)methyl]-3-(3,5-dichlorophenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]butanoic acid is sourced from PubChem (CID 18682541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).