3-(3-chloro-4-isocyano-2-methylphenyl)-1-[3-[4-(1-hydroxypyridin-1-ium-4-yl)-3-(trifluoromethyl)phenoxy]propyl]-5,5-dimethylimidazolidine-2,4-dione

C28H25ClF3N4O4+ — CID 123467294

About 3-(3-chloro-4-isocyano-2-methylphenyl)-1-[3-[4-(1-hydroxypyridin-1-ium-4-yl)-3-(trifluoromethyl)phenoxy]propyl]-5,5-dimethylimidazolidine-2,4-dione

3-(3-chloro-4-isocyano-2-methylphenyl)-1-[3-[4-(1-hydroxypyridin-1-ium-4-yl)-3-(trifluoromethyl)phenoxy]propyl]-5,5-dimethylimidazolidine-2,4-dione (PubChem CID 123467294) has the molecular formula C28H25ClF3N4O4+ and a molecular weight of 573.98 g/mol. Its IUPAC name is 3-(3-chloro-4-isocyano-2-methylphenyl)-1-[3-[4-(1-hydroxypyridin-1-ium-4-yl)-3-(trifluoromethyl)phenoxy]propyl]-5,5-dimethylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-(3-chloro-4-isocyano-2-methylphenyl)-1-[3-[4-(1-hydroxypyridin-1-ium-4-yl)-3-(trifluoromethyl)phenoxy]propyl]-5,5-dimethylimidazolidine-2,4-dione
• PubChem CID: 123467294
• Molecular Formula: C28H25ClF3N4O4+
• Molecular Weight: 573.98 g/mol
• Exact Mass: 573.15
• IUPAC Name: 3-(3-chloro-4-isocyano-2-methylphenyl)-1-[3-[4-(1-hydroxypyridin-1-ium-4-yl)-3-(trifluoromethyl)phenoxy]propyl]-5,5-dimethylimidazolidine-2,4-dione
• SMILES: [C-]#[N+]c1ccc(N2C(=O)N(CCCOc3ccc(-c4cc[n+](O)cc4)c(C(F)(F)F)c3)C(C)(C)C2=O)c(C)c1Cl
• InChI: InChI=1S/C28H25ClF3N4O4/c1-17-23(9-8-22(33-4)24(17)29)36-25(37)27(2,3)35(26(36)38)12-5-15-40-19-6-7-20(21(16-19)28(30,31)32)18-10-13-34(39)14-11-18/h6-11,13-14,16,39H,5,12,15H2,1-3H3/q+1
• InChIKey: IIOKJQLBSWAIHM-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 78.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.98
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-isocyano-2-methylphenyl)-1-[3-[4-(1-hydroxypyridin-1-ium-4-yl)-3-(trifluoromethyl)phenoxy]propyl]-5,5-dimethylimidazolidine-2,4-dione?

The IUPAC name of 3-(3-chloro-4-isocyano-2-methylphenyl)-1-[3-[4-(1-hydroxypyridin-1-ium-4-yl)-3-(trifluoromethyl)phenoxy]propyl]-5,5-dimethylimidazolidine-2,4-dione (CID 123467294) is 3-(3-chloro-4-isocyano-2-methylphenyl)-1-[3-[4-(1-hydroxypyridin-1-ium-4-yl)-3-(trifluoromethyl)phenoxy]propyl]-5,5-dimethylimidazolidine-2,4-dione.

What is the SMILES notation for 3-(3-chloro-4-isocyano-2-methylphenyl)-1-[3-[4-(1-hydroxypyridin-1-ium-4-yl)-3-(trifluoromethyl)phenoxy]propyl]-5,5-dimethylimidazolidine-2,4-dione?

The canonical SMILES for 3-(3-chloro-4-isocyano-2-methylphenyl)-1-[3-[4-(1-hydroxypyridin-1-ium-4-yl)-3-(trifluoromethyl)phenoxy]propyl]-5,5-dimethylimidazolidine-2,4-dione is [C-]#[N+]c1ccc(N2C(=O)N(CCCOc3ccc(-c4cc[n+](O)cc4)c(C(F)(F)F)c3)C(C)(C)C2=O)c(C)c1Cl.

What is the InChIKey of 3-(3-chloro-4-isocyano-2-methylphenyl)-1-[3-[4-(1-hydroxypyridin-1-ium-4-yl)-3-(trifluoromethyl)phenoxy]propyl]-5,5-dimethylimidazolidine-2,4-dione?

The InChIKey is IIOKJQLBSWAIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF3N4O4/c1-17-23(9-8-22(33-4)24(17)29)36-25(37)27(2,3)35(26(36)38)12-5-15-40-19-6-7-20(21(16-19)28(30,31)32)18-10-13-34(39)14-11-18/h6-11,13-14,16,39H,5,12,15H2,1-3H3/q+1.

What are the key properties of 3-(3-chloro-4-isocyano-2-methylphenyl)-1-[3-[4-(1-hydroxypyridin-1-ium-4-yl)-3-(trifluoromethyl)phenoxy]propyl]-5,5-dimethylimidazolidine-2,4-dione?

3-(3-chloro-4-isocyano-2-methylphenyl)-1-[3-[4-(1-hydroxypyridin-1-ium-4-yl)-3-(trifluoromethyl)phenoxy]propyl]-5,5-dimethylimidazolidine-2,4-dione has a molecular weight of 573.98 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-4-isocyano-2-methylphenyl)-1-[3-[4-(1-hydroxypyridin-1-ium-4-yl)-3-(trifluoromethyl)phenoxy]propyl]-5,5-dimethylimidazolidine-2,4-dione is sourced from PubChem (CID 123467294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).