About 4-[[2-[2-[4-(3-amino-4-methoxyphenyl)phenyl]ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoic acid
4-[[2-[2-[4-(3-amino-4-methoxyphenyl)phenyl]ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoic acid (PubChem CID 67118006) has the molecular formula C32H25Cl2N3O3
and a molecular weight of 570.48 g/mol. Its IUPAC name is 4-[[2-[2-[4-(3-amino-4-methoxyphenyl)phenyl]ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoic acid.
Molecular Properties
| Compound Name | 4-[[2-[2-[4-(3-amino-4-methoxyphenyl)phenyl]ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoic acid |
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| PubChem CID | 67118006 |
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| Molecular Formula | C32H25Cl2N3O3 |
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| Molecular Weight | 570.48 g/mol |
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| Exact Mass | 569.13 |
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| IUPAC Name | 4-[[2-[2-[4-(3-amino-4-methoxyphenyl)phenyl]ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoic acid |
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| SMILES | COc1ccc(-c2ccc(C=Cc3nc(-c4ccc(Cl)cc4Cl)cn3Cc3ccc(C(=O)O)cc3)cc2)cc1N |
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| InChI | InChI=1S/C32H25Cl2N3O3/c1-40-30-14-11-24(16-28(30)35)22-7-2-20(3-8-22)6-15-31-36-29(26-13-12-25(33)17-27(26)34)19-37(31)18-21-4-9-23(10-5-21)32(38)39/h2-17,19H,18,35H2,1H3,(H,38,39) |
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| InChIKey | DMEFXECSVDGIRK-UHFFFAOYSA-N |
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| XLogP | 8.03 |
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| TPSA | 90.37 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 570.48 |
| LogP ≤ 5 | 8.03 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[2-[2-[4-(3-amino-4-methoxyphenyl)phenyl]ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-[2-[4-(3-amino-4-methoxyphenyl)phenyl]ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoic acid (CID 67118006) is 4-[[2-[2-[4-(3-amino-4-methoxyphenyl)phenyl]ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[2-[4-(3-amino-4-methoxyphenyl)phenyl]ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[2-[4-(3-amino-4-methoxyphenyl)phenyl]ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoic acid is COc1ccc(-c2ccc(C=Cc3nc(-c4ccc(Cl)cc4Cl)cn3Cc3ccc(C(=O)O)cc3)cc2)cc1N.
What is the InChIKey of 4-[[2-[2-[4-(3-amino-4-methoxyphenyl)phenyl]ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoic acid?
The InChIKey is DMEFXECSVDGIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25Cl2N3O3/c1-40-30-14-11-24(16-28(30)35)22-7-2-20(3-8-22)6-15-31-36-29(26-13-12-25(33)17-27(26)34)19-37(31)18-21-4-9-23(10-5-21)32(38)39/h2-17,19H,18,35H2,1H3,(H,38,39).
What are the key properties of 4-[[2-[2-[4-(3-amino-4-methoxyphenyl)phenyl]ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoic acid?
4-[[2-[2-[4-(3-amino-4-methoxyphenyl)phenyl]ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoic acid has a molecular weight of 570.48 g/mol, XLogP of 8.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-[4-(3-amino-4-methoxyphenyl)phenyl]ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 67118006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).