3-[3-(3-carboxyphenyl)-5-[5-[4-(diethylamino)phenyl]-4-ethyl-1-methylimidazol-2-yl]-2-hydroxyphenyl]benzoic acid;4-[4-(4-carboxyphenyl)-2-(4-hydroxy-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

C93H93N9O15 — CID 136627462

IUPAC3-[3-(3-carboxyphenyl)-5-[5-[4-(diethylamino)phenyl]-4-ethyl-1-methylimidazol-2-yl]-2-hydroxyphenyl]benzoic acid;4-[4-(4-carboxyphenyl)-2-(4-hydroxy-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
SMILESCCN(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(-c2nc(-c3ccc(C(=O)O)cc3)c(-c3ccc(C(=O)O)cc3)[nH]2)cc(C)c1O
InChIInChI=1S/C36H35N3O5.C32H38N4O5.C25H20N2O5/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;1-13-11-19(12-14(2)22(13)28)23-26-20(15-3-7-17(8-4-15)24(29)30)21(27-23)16-5-9-18(10-6-16)25(31)32/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);3-12,28H,1-2H3,(H,26,27)(H,29,30)(H,31,32)
InChIKeyYXJZEZXIZAEEFC-UHFFFAOYSA-N
MW1576.81 g/mol
LogP19.01
Rot. Bonds28

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-(4-hydroxy-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-(4-hydroxy-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 136627462) has the molecular formula C93H93N9O15 and a molecular weight of 1576.81 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-(4-hydroxy-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 Name3-[3-(3-carboxyphenyl)-5-[5-[4-(diethylamino)phenyl]-4-ethyl-1-methylimidazol-2-yl]-2-hydroxyphenyl]benzoic acid;4-[4-(4-carboxyphenyl)-2-(4-hydroxy-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 CID136627462
Molecular FormulaC93H93N9O15
Molecular Weight1576.81 g/mol
Exact Mass1575.68
IUPAC Name3-[3-(3-carboxyphenyl)-5-[5-[4-(diethylamino)phenyl]-4-ethyl-1-methylimidazol-2-yl]-2-hydroxyphenyl]benzoic acid;4-[4-(4-carboxyphenyl)-2-(4-hydroxy-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
SMILESCCN(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(-c2nc(-c3ccc(C(=O)O)cc3)c(-c3ccc(C(=O)O)cc3)[nH]2)cc(C)c1O
InChIInChI=1S/C36H35N3O5.C32H38N4O5.C25H20N2O5/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;1-13-11-19(12-14(2)22(13)28)23-26-20(15-3-7-17(8-4-15)24(29)30)21(27-23)16-5-9-18(10-6-16)25(31)32/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);3-12,28H,1-2H3,(H,26,27)(H,29,30)(H,31,32)
InChIKeyYXJZEZXIZAEEFC-UHFFFAOYSA-N
XLogP19.01
TPSA350.55 Ų
H-Bond Donors10
H-Bond Acceptors17
Rotatable Bonds28
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001576.81
LogP ≤ 519.01
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 3-[3-(3-carboxyphenyl)-5-[5-[4-(diethylamino)phenyl]-4-ethyl-1-methylimidazol-2-yl]-2-hydroxyphenyl]benzoic acid;4-[4-(4-carboxyphenyl)-2-(4-hydroxy-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 with MolForge

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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-(4-hydroxy-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-(4-hydroxy-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 136627462) 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-(4-hydroxy-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-(4-hydroxy-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-(4-hydroxy-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(-c2nc(-c3ccc(C(=O)O)cc3)c(-c3ccc(C(=O)O)cc3)[nH]2)cc(C)c1O.
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-(4-hydroxy-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 YXJZEZXIZAEEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N3O5.C32H38N4O5.C25H20N2O5/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;1-13-11-19(12-14(2)22(13)28)23-26-20(15-3-7-17(8-4-15)24(29)30)21(27-23)16-5-9-18(10-6-16)25(31)32/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);3-12,28H,1-2H3,(H,26,27)(H,29,30)(H,31,32).
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-(4-hydroxy-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-(4-hydroxy-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 1576.81 g/mol, XLogP of 19.01, 28 rotatable bonds, 10 hydrogen bond donors, and 17 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-(4-hydroxy-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 136627462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).