3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione;3-(3-fluoro-4-isocyanophenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione;3-(4-isocyano-2,3-dimethylphenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione;3-(4-isocyano-2,3-dimethylphenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-2,3-dimethylphenyl)-5,5-dimethyl-1-[3-[4-pyridin-4-yl-3-(trifluoromethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione

C164H155ClF4N24O16S2 — CID 158817626

About 3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione;3-(3-fluoro-4-isocyanophenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione;3-(4-isocyano-2,3-dimethylphenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione;3-(4-isocyano-2,3-dimethylphenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-2,3-dimethylphenyl)-5,5-dimethyl-1-[3-[4-pyridin-4-yl-3-(trifluoromethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione

3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione;3-(3-fluoro-4-isocyanophenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione;3-(4-isocyano-2,3-dimethylphenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione;3-(4-isocyano-2,3-dimethylphenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-2,3-dimethylphenyl)-5,5-dimethyl-1-[3-[4-pyridin-4-yl-3-(trifluoromethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione (PubChem CID 158817626) has the molecular formula C164H155ClF4N24O16S2 and a molecular weight of 2893.77 g/mol. Its IUPAC name is 3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione;3-(3-fluoro-4-isocyanophenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione;3-(4-isocyano-2,3-dimethylphenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione;3-(4-isocyano-2,3-dimethylphenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-2,3-dimethylphenyl)-5,5-dimethyl-1-[3-[4-pyridin-4-yl-3-(trifluoromethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione;3-(3-fluoro-4-isocyanophenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione;3-(4-isocyano-2,3-dimethylphenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione;3-(4-isocyano-2,3-dimethylphenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-2,3-dimethylphenyl)-5,5-dimethyl-1-[3-[4-pyridin-4-yl-3-(trifluoromethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione
• PubChem CID: 158817626
• Molecular Formula: C164H155ClF4N24O16S2
• Molecular Weight: 2893.77 g/mol
• Exact Mass: 2891.11
• IUPAC Name: 3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione;3-(3-fluoro-4-isocyanophenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione;3-(4-isocyano-2,3-dimethylphenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione;3-(4-isocyano-2,3-dimethylphenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-2,3-dimethylphenyl)-5,5-dimethyl-1-[3-[4-pyridin-4-yl-3-(trifluoromethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione
• SMILES: [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(CCCOc3ccc(-c4ccncc4)c(C(F)(F)F)c3)C2=S)c(C)c1C.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(CCCOc3ccc(-c4ccncc4)cc3)C2=S)c(C)c1C.[C-]#[N+]c1ccc(N2C(=O)N(CCCOc3ccc(-c4ccncc4)cc3)C(C)(C)C2=O)c(C)c1C.[C-]#[N+]c1ccc(N2C(=O)N(CCCOc3ccc(-c4ccncc4)cc3)C(C)(C)C2=O)cc1C.[C-]#[N+]c1ccc(N2C(=O)N(CCCOc3ccc(-c4ccncc4)cc3)C(C)(C)C2=O)cc1Cl.[C-]#[N+]c1ccc(N2C(=O)N(CCCOc3ccc(-c4ccncc4)cc3)C(C)(C)C2=O)cc1F
• InChI: InChI=1S/C29H27F3N4O2S.C28H28N4O3.C28H28N4O2S.C27H26N4O3.C26H23ClN4O3.C26H23FN4O3/c1-18-19(2)25(10-9-24(18)33-5)36-26(37)28(3,4)35(27(36)39)15-6-16-38-21-7-8-22(20-11-13-34-14-12-20)23(17-21)29(30,31)32;1-19-20(2)25(12-11-24(19)29-5)32-26(33)28(3,4)31(27(32)34)17-6-18-35-23-9-7-21(8-10-23)22-13-15-30-16-14-22;1-19-20(2)25(12-11-24(19)29-5)32-26(33)28(3,4)31(27(32)35)17-6-18-34-23-9-7-21(8-10-23)22-13-15-30-16-14-22;1-19-18-22(8-11-24(19)28-4)31-25(32)27(2,3)30(26(31)33)16-5-17-34-23-9-6-20(7-10-23)21-12-14-29-15-13-21;2*1-26(2)24(32)31(20-7-10-23(28-3)22(27)17-20)25(33)30(26)15-4-16-34-21-8-5-18(6-9-21)19-11-13-29-14-12-19/h7-14,17H,6,15-16H2,1-4H3;2*7-16H,6,17-18H2,1-4H3;6-15,18H,5,16-17H2,1-3H3;2*5-14,17H,4,15-16H2,1-2H3
• InChIKey: IVLRLVHZPKOLSO-UHFFFAOYSA-N
• XLogP: 36.19
• TPSA: 368.46 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 42
• Heavy Atoms: 211
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2893.77
LogP ≤ 5	36.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione;3-(3-fluoro-4-isocyanophenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione;3-(4-isocyano-2,3-dimethylphenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione;3-(4-isocyano-2,3-dimethylphenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-2,3-dimethylphenyl)-5,5-dimethyl-1-[3-[4-pyridin-4-yl-3-(trifluoromethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione?

The IUPAC name of 3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione;3-(3-fluoro-4-isocyanophenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione;3-(4-isocyano-2,3-dimethylphenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione;3-(4-isocyano-2,3-dimethylphenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-2,3-dimethylphenyl)-5,5-dimethyl-1-[3-[4-pyridin-4-yl-3-(trifluoromethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione (CID 158817626) is 3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione;3-(3-fluoro-4-isocyanophenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione;3-(4-isocyano-2,3-dimethylphenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione;3-(4-isocyano-2,3-dimethylphenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-2,3-dimethylphenyl)-5,5-dimethyl-1-[3-[4-pyridin-4-yl-3-(trifluoromethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione.

What is the SMILES notation for 3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione;3-(3-fluoro-4-isocyanophenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione;3-(4-isocyano-2,3-dimethylphenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione;3-(4-isocyano-2,3-dimethylphenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-2,3-dimethylphenyl)-5,5-dimethyl-1-[3-[4-pyridin-4-yl-3-(trifluoromethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione?

The canonical SMILES for 3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione;3-(3-fluoro-4-isocyanophenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione;3-(4-isocyano-2,3-dimethylphenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione;3-(4-isocyano-2,3-dimethylphenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-2,3-dimethylphenyl)-5,5-dimethyl-1-[3-[4-pyridin-4-yl-3-(trifluoromethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione is [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(CCCOc3ccc(-c4ccncc4)c(C(F)(F)F)c3)C2=S)c(C)c1C.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(CCCOc3ccc(-c4ccncc4)cc3)C2=S)c(C)c1C.[C-]#[N+]c1ccc(N2C(=O)N(CCCOc3ccc(-c4ccncc4)cc3)C(C)(C)C2=O)c(C)c1C.[C-]#[N+]c1ccc(N2C(=O)N(CCCOc3ccc(-c4ccncc4)cc3)C(C)(C)C2=O)cc1C.[C-]#[N+]c1ccc(N2C(=O)N(CCCOc3ccc(-c4ccncc4)cc3)C(C)(C)C2=O)cc1Cl.[C-]#[N+]c1ccc(N2C(=O)N(CCCOc3ccc(-c4ccncc4)cc3)C(C)(C)C2=O)cc1F.

What is the InChIKey of 3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione;3-(3-fluoro-4-isocyanophenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione;3-(4-isocyano-2,3-dimethylphenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione;3-(4-isocyano-2,3-dimethylphenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-2,3-dimethylphenyl)-5,5-dimethyl-1-[3-[4-pyridin-4-yl-3-(trifluoromethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione?

The InChIKey is IVLRLVHZPKOLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O2S.C28H28N4O3.C28H28N4O2S.C27H26N4O3.C26H23ClN4O3.C26H23FN4O3/c1-18-19(2)25(10-9-24(18)33-5)36-26(37)28(3,4)35(27(36)39)15-6-16-38-21-7-8-22(20-11-13-34-14-12-20)23(17-21)29(30,31)32;1-19-20(2)25(12-11-24(19)29-5)32-26(33)28(3,4)31(27(32)34)17-6-18-35-23-9-7-21(8-10-23)22-13-15-30-16-14-22;1-19-20(2)25(12-11-24(19)29-5)32-26(33)28(3,4)31(27(32)35)17-6-18-34-23-9-7-21(8-10-23)22-13-15-30-16-14-22;1-19-18-22(8-11-24(19)28-4)31-25(32)27(2,3)30(26(31)33)16-5-17-34-23-9-6-20(7-10-23)21-12-14-29-15-13-21;2*1-26(2)24(32)31(20-7-10-23(28-3)22(27)17-20)25(33)30(26)15-4-16-34-21-8-5-18(6-9-21)19-11-13-29-14-12-19/h7-14,17H,6,15-16H2,1-4H3;2*7-16H,6,17-18H2,1-4H3;6-15,18H,5,16-17H2,1-3H3;2*5-14,17H,4,15-16H2,1-2H3.

What are the key properties of 3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione;3-(3-fluoro-4-isocyanophenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione;3-(4-isocyano-2,3-dimethylphenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione;3-(4-isocyano-2,3-dimethylphenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-2,3-dimethylphenyl)-5,5-dimethyl-1-[3-[4-pyridin-4-yl-3-(trifluoromethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione?

3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione;3-(3-fluoro-4-isocyanophenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione;3-(4-isocyano-2,3-dimethylphenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione;3-(4-isocyano-2,3-dimethylphenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-2,3-dimethylphenyl)-5,5-dimethyl-1-[3-[4-pyridin-4-yl-3-(trifluoromethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione has a molecular weight of 2893.77 g/mol, XLogP of 36.19, 42 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione;3-(3-fluoro-4-isocyanophenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione;3-(4-isocyano-2,3-dimethylphenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione;3-(4-isocyano-2,3-dimethylphenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-2,3-dimethylphenyl)-5,5-dimethyl-1-[3-[4-pyridin-4-yl-3-(trifluoromethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[3-(4-pyridin-4-ylphenoxy)propyl]imidazolidine-2,4-dione is sourced from PubChem (CID 158817626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).