3-[3-(3-carboxyphenyl)-5-[5-[4-(diethylamino)phenyl]-4-ethyl-1-methylimidazol-2-yl]-2-hydroxyphenyl]benzoic acid;4-[4-(4-carboxyphenyl)-2-(3,5-dimethylphenyl)-1H-imidazol-5-yl]benzoic acid;3-[4-[5-[4-(diethylamino)phenyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-1H-imidazol-4-yl]-N-ethylanilino]propanoic acid

C93H93N9O14 — CID 158729603

About 3-[3-(3-carboxyphenyl)-5-[5-[4-(diethylamino)phenyl]-4-ethyl-1-methylimidazol-2-yl]-2-hydroxyphenyl]benzoic acid;4-[4-(4-carboxyphenyl)-2-(3,5-dimethylphenyl)-1H-imidazol-5-yl]benzoic acid;3-[4-[5-[4-(diethylamino)phenyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-1H-imidazol-4-yl]-N-ethylanilino]propanoic acid

3-[3-(3-carboxyphenyl)-5-[5-[4-(diethylamino)phenyl]-4-ethyl-1-methylimidazol-2-yl]-2-hydroxyphenyl]benzoic acid;4-[4-(4-carboxyphenyl)-2-(3,5-dimethylphenyl)-1H-imidazol-5-yl]benzoic acid;3-[4-[5-[4-(diethylamino)phenyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-1H-imidazol-4-yl]-N-ethylanilino]propanoic acid (PubChem CID 158729603) has the molecular formula C93H93N9O14 and a molecular weight of 1560.82 g/mol. Its IUPAC name is 3-[3-(3-carboxyphenyl)-5-[5-[4-(diethylamino)phenyl]-4-ethyl-1-methylimidazol-2-yl]-2-hydroxyphenyl]benzoic acid;4-[4-(4-carboxyphenyl)-2-(3,5-dimethylphenyl)-1H-imidazol-5-yl]benzoic acid;3-[4-[5-[4-(diethylamino)phenyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-1H-imidazol-4-yl]-N-ethylanilino]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-(3-carboxyphenyl)-5-[5-[4-(diethylamino)phenyl]-4-ethyl-1-methylimidazol-2-yl]-2-hydroxyphenyl]benzoic acid;4-[4-(4-carboxyphenyl)-2-(3,5-dimethylphenyl)-1H-imidazol-5-yl]benzoic acid;3-[4-[5-[4-(diethylamino)phenyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-1H-imidazol-4-yl]-N-ethylanilino]propanoic acid
• PubChem CID: 158729603
• Molecular Formula: C93H93N9O14
• Molecular Weight: 1560.82 g/mol
• Exact Mass: 1559.68
• IUPAC Name: 3-[3-(3-carboxyphenyl)-5-[5-[4-(diethylamino)phenyl]-4-ethyl-1-methylimidazol-2-yl]-2-hydroxyphenyl]benzoic acid;4-[4-(4-carboxyphenyl)-2-(3,5-dimethylphenyl)-1H-imidazol-5-yl]benzoic acid;3-[4-[5-[4-(diethylamino)phenyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-1H-imidazol-4-yl]-N-ethylanilino]propanoic acid
• SMILES: CCN(CC)c1ccc(-c2[nH]c(-c3cc(OC)c(O)c(OC)c3)nc2-c2ccc(N(CC)CCC(=O)O)cc2)cc1.CCc1nc(-c2cc(-c3cccc(C(=O)O)c3)c(O)c(-c3cccc(C(=O)O)c3)c2)n(C)c1-c1ccc(N(CC)CC)cc1.Cc1cc(C)cc(-c2nc(-c3ccc(C(=O)O)cc3)c(-c3ccc(C(=O)O)cc3)[nH]2)c1
• InChI: InChI=1S/C36H35N3O5.C32H38N4O5.C25H20N2O4/c1-5-31-32(22-14-16-28(17-15-22)39(6-2)7-3)38(4)34(37-31)27-20-29(23-10-8-12-25(18-23)35(41)42)33(40)30(21-27)24-11-9-13-26(19-24)36(43)44;1-6-35(7-2)24-13-9-21(10-14-24)29-30(22-11-15-25(16-12-22)36(8-3)18-17-28(37)38)34-32(33-29)23-19-26(40-4)31(39)27(20-23)41-5;1-14-11-15(2)13-20(12-14)23-26-21(16-3-7-18(8-4-16)24(28)29)22(27-23)17-5-9-19(10-6-17)25(30)31/h8-21,40H,5-7H2,1-4H3,(H,41,42)(H,43,44);9-16,19-20,39H,6-8,17-18H2,1-5H3,(H,33,34)(H,37,38);3-13H,1-2H3,(H,26,27)(H,28,29)(H,30,31)
• InChIKey: IKXSYGUSOYYURF-UHFFFAOYSA-N
• XLogP: 19.30
• TPSA: 330.32 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1560.82
LogP ≤ 5	19.30
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-carboxyphenyl)-5-[5-[4-(diethylamino)phenyl]-4-ethyl-1-methylimidazol-2-yl]-2-hydroxyphenyl]benzoic acid;4-[4-(4-carboxyphenyl)-2-(3,5-dimethylphenyl)-1H-imidazol-5-yl]benzoic acid;3-[4-[5-[4-(diethylamino)phenyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-1H-imidazol-4-yl]-N-ethylanilino]propanoic acid?

The IUPAC name of 3-[3-(3-carboxyphenyl)-5-[5-[4-(diethylamino)phenyl]-4-ethyl-1-methylimidazol-2-yl]-2-hydroxyphenyl]benzoic acid;4-[4-(4-carboxyphenyl)-2-(3,5-dimethylphenyl)-1H-imidazol-5-yl]benzoic acid;3-[4-[5-[4-(diethylamino)phenyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-1H-imidazol-4-yl]-N-ethylanilino]propanoic acid (CID 158729603) is 3-[3-(3-carboxyphenyl)-5-[5-[4-(diethylamino)phenyl]-4-ethyl-1-methylimidazol-2-yl]-2-hydroxyphenyl]benzoic acid;4-[4-(4-carboxyphenyl)-2-(3,5-dimethylphenyl)-1H-imidazol-5-yl]benzoic acid;3-[4-[5-[4-(diethylamino)phenyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-1H-imidazol-4-yl]-N-ethylanilino]propanoic acid.

What is the SMILES notation for 3-[3-(3-carboxyphenyl)-5-[5-[4-(diethylamino)phenyl]-4-ethyl-1-methylimidazol-2-yl]-2-hydroxyphenyl]benzoic acid;4-[4-(4-carboxyphenyl)-2-(3,5-dimethylphenyl)-1H-imidazol-5-yl]benzoic acid;3-[4-[5-[4-(diethylamino)phenyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-1H-imidazol-4-yl]-N-ethylanilino]propanoic acid?

The canonical SMILES for 3-[3-(3-carboxyphenyl)-5-[5-[4-(diethylamino)phenyl]-4-ethyl-1-methylimidazol-2-yl]-2-hydroxyphenyl]benzoic acid;4-[4-(4-carboxyphenyl)-2-(3,5-dimethylphenyl)-1H-imidazol-5-yl]benzoic acid;3-[4-[5-[4-(diethylamino)phenyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-1H-imidazol-4-yl]-N-ethylanilino]propanoic acid is CCN(CC)c1ccc(-c2[nH]c(-c3cc(OC)c(O)c(OC)c3)nc2-c2ccc(N(CC)CCC(=O)O)cc2)cc1.CCc1nc(-c2cc(-c3cccc(C(=O)O)c3)c(O)c(-c3cccc(C(=O)O)c3)c2)n(C)c1-c1ccc(N(CC)CC)cc1.Cc1cc(C)cc(-c2nc(-c3ccc(C(=O)O)cc3)c(-c3ccc(C(=O)O)cc3)[nH]2)c1.

What is the InChIKey of 3-[3-(3-carboxyphenyl)-5-[5-[4-(diethylamino)phenyl]-4-ethyl-1-methylimidazol-2-yl]-2-hydroxyphenyl]benzoic acid;4-[4-(4-carboxyphenyl)-2-(3,5-dimethylphenyl)-1H-imidazol-5-yl]benzoic acid;3-[4-[5-[4-(diethylamino)phenyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-1H-imidazol-4-yl]-N-ethylanilino]propanoic acid?

The InChIKey is IKXSYGUSOYYURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N3O5.C32H38N4O5.C25H20N2O4/c1-5-31-32(22-14-16-28(17-15-22)39(6-2)7-3)38(4)34(37-31)27-20-29(23-10-8-12-25(18-23)35(41)42)33(40)30(21-27)24-11-9-13-26(19-24)36(43)44;1-6-35(7-2)24-13-9-21(10-14-24)29-30(22-11-15-25(16-12-22)36(8-3)18-17-28(37)38)34-32(33-29)23-19-26(40-4)31(39)27(20-23)41-5;1-14-11-15(2)13-20(12-14)23-26-21(16-3-7-18(8-4-16)24(28)29)22(27-23)17-5-9-19(10-6-17)25(30)31/h8-21,40H,5-7H2,1-4H3,(H,41,42)(H,43,44);9-16,19-20,39H,6-8,17-18H2,1-5H3,(H,33,34)(H,37,38);3-13H,1-2H3,(H,26,27)(H,28,29)(H,30,31).

What are the key properties of 3-[3-(3-carboxyphenyl)-5-[5-[4-(diethylamino)phenyl]-4-ethyl-1-methylimidazol-2-yl]-2-hydroxyphenyl]benzoic acid;4-[4-(4-carboxyphenyl)-2-(3,5-dimethylphenyl)-1H-imidazol-5-yl]benzoic acid;3-[4-[5-[4-(diethylamino)phenyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-1H-imidazol-4-yl]-N-ethylanilino]propanoic acid?

3-[3-(3-carboxyphenyl)-5-[5-[4-(diethylamino)phenyl]-4-ethyl-1-methylimidazol-2-yl]-2-hydroxyphenyl]benzoic acid;4-[4-(4-carboxyphenyl)-2-(3,5-dimethylphenyl)-1H-imidazol-5-yl]benzoic acid;3-[4-[5-[4-(diethylamino)phenyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-1H-imidazol-4-yl]-N-ethylanilino]propanoic acid has a molecular weight of 1560.82 g/mol, XLogP of 19.30, 28 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3-carboxyphenyl)-5-[5-[4-(diethylamino)phenyl]-4-ethyl-1-methylimidazol-2-yl]-2-hydroxyphenyl]benzoic acid;4-[4-(4-carboxyphenyl)-2-(3,5-dimethylphenyl)-1H-imidazol-5-yl]benzoic acid;3-[4-[5-[4-(diethylamino)phenyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-1H-imidazol-4-yl]-N-ethylanilino]propanoic acid is sourced from PubChem (CID 158729603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).