1-[2-[2-(2-iodoethoxy)ethoxy]ethyl]-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione

C18H21F3IN3O6 — CID 66751104

About 1-[2-[2-(2-iodoethoxy)ethoxy]ethyl]-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione

1-[2-[2-(2-iodoethoxy)ethoxy]ethyl]-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione (PubChem CID 66751104) has the molecular formula C18H21F3IN3O6 and a molecular weight of 559.28 g/mol. Its IUPAC name is 1-[2-[2-(2-iodoethoxy)ethoxy]ethyl]-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[2-[2-(2-iodoethoxy)ethoxy]ethyl]-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
• PubChem CID: 66751104
• Molecular Formula: C18H21F3IN3O6
• Molecular Weight: 559.28 g/mol
• Exact Mass: 559.04
• IUPAC Name: 1-[2-[2-(2-iodoethoxy)ethoxy]ethyl]-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
• SMILES: CC1(C)C(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C(=O)N1CCOCCOCCI
• InChI: InChI=1S/C18H21F3IN3O6/c1-17(2)15(26)24(16(27)23(17)6-8-31-10-9-30-7-5-22)12-3-4-14(25(28)29)13(11-12)18(19,20)21/h3-4,11H,5-10H2,1-2H3
• InChIKey: FZTZQEJXPMLXHU-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 102.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.28
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-iodoethoxy)ethoxy]ethyl]-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?

The IUPAC name of 1-[2-[2-(2-iodoethoxy)ethoxy]ethyl]-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione (CID 66751104) is 1-[2-[2-(2-iodoethoxy)ethoxy]ethyl]-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione.

What is the SMILES notation for 1-[2-[2-(2-iodoethoxy)ethoxy]ethyl]-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?

The canonical SMILES for 1-[2-[2-(2-iodoethoxy)ethoxy]ethyl]-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione is CC1(C)C(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C(=O)N1CCOCCOCCI.

What is the InChIKey of 1-[2-[2-(2-iodoethoxy)ethoxy]ethyl]-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?

The InChIKey is FZTZQEJXPMLXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3IN3O6/c1-17(2)15(26)24(16(27)23(17)6-8-31-10-9-30-7-5-22)12-3-4-14(25(28)29)13(11-12)18(19,20)21/h3-4,11H,5-10H2,1-2H3.

What are the key properties of 1-[2-[2-(2-iodoethoxy)ethoxy]ethyl]-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?

1-[2-[2-(2-iodoethoxy)ethoxy]ethyl]-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione has a molecular weight of 559.28 g/mol, XLogP of 3.63, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-(2-iodoethoxy)ethoxy]ethyl]-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 66751104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).