About 4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]benzoic acid;4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]benzonitrile;4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]phenol;methane;1-[3-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]benzimidazole;methyl 4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]benzoate
4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]benzoic acid;4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]benzonitrile;4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]phenol;methane;1-[3-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]benzimidazole;methyl 4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]benzoate (PubChem CID 158225164) has the molecular formula C112H91N11O6
and a molecular weight of 1687.03 g/mol. Its IUPAC name is 4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]benzoic acid;4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]benzonitrile;4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]phenol;methane;1-[3-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]benzimidazole;methyl 4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]benzoate.
Molecular Properties
| Compound Name | 4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]benzoic acid;4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]benzonitrile;4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]phenol;methane;1-[3-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]benzimidazole;methyl 4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]benzoate |
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| PubChem CID | 158225164 |
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| Molecular Formula | C112H91N11O6 |
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| Molecular Weight | 1687.03 g/mol |
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| Exact Mass | 1685.72 |
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| IUPAC Name | 4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]benzoic acid;4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]benzonitrile;4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]phenol;methane;1-[3-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]benzimidazole;methyl 4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]benzoate |
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| SMILES | C.C.COC(=O)c1ccc(/C=C/c2cccc(-n3cnc4ccccc43)c2)cc1.COc1ccc(/C=C/c2cccc(-n3cnc4ccccc43)c2)cc1.N#Cc1ccc(/C=C/c2cccc(-n3cnc4ccccc43)c2)cc1.O=C(O)c1ccc(/C=C/c2cccc(-n3cnc4ccccc43)c2)cc1.Oc1ccc(/C=C/c2cccc(-n3cnc4ccccc43)c2)cc1 |
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| InChI | InChI=1S/C23H18N2O2.C22H15N3.C22H16N2O2.C22H18N2O.C21H16N2O.2CH4/c1-27-23(26)19-13-11-17(12-14-19)9-10-18-5-4-6-20(15-18)25-16-24-21-7-2-3-8-22(21)25;23-15-19-12-9-17(10-13-19)8-11-18-4-3-5-20(14-18)25-16-24-21-6-1-2-7-22(21)25;25-22(26)18-12-10-16(11-13-18)8-9-17-4-3-5-19(14-17)24-15-23-20-6-1-2-7-21(20)24;1-25-20-13-11-17(12-14-20)9-10-18-5-4-6-19(15-18)24-16-23-21-7-2-3-8-22(21)24;24-19-12-10-16(11-13-19)8-9-17-4-3-5-18(14-17)23-15-22-20-6-1-2-7-21(20)23;;/h2-16H,1H3;1-14,16H;1-15H,(H,25,26);2-16H,1H3;1-15,24H;2*1H4/b10-9+;11-8+;9-8+;10-9+;9-8+;; |
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| InChIKey | GDSANQBBOURHNP-OCFSTYGTSA-N |
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| XLogP | 26.32 |
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| TPSA | 205.95 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 16 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 129 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1687.03 |
| LogP ≤ 5 | 26.32 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 16 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Analyze 4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]benzoic acid;4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]benzonitrile;4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]phenol;methane;1-[3-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]benzimidazole;methyl 4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]benzoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]benzoic acid;4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]benzonitrile;4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]phenol;methane;1-[3-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]benzimidazole;methyl 4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]benzoate?
The IUPAC name of 4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]benzoic acid;4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]benzonitrile;4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]phenol;methane;1-[3-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]benzimidazole;methyl 4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]benzoate (CID 158225164) is 4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]benzoic acid;4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]benzonitrile;4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]phenol;methane;1-[3-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]benzimidazole;methyl 4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]benzoate.
What is the SMILES notation for 4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]benzoic acid;4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]benzonitrile;4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]phenol;methane;1-[3-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]benzimidazole;methyl 4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]benzoate?
The canonical SMILES for 4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]benzoic acid;4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]benzonitrile;4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]phenol;methane;1-[3-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]benzimidazole;methyl 4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]benzoate is C.C.COC(=O)c1ccc(/C=C/c2cccc(-n3cnc4ccccc43)c2)cc1.COc1ccc(/C=C/c2cccc(-n3cnc4ccccc43)c2)cc1.N#Cc1ccc(/C=C/c2cccc(-n3cnc4ccccc43)c2)cc1.O=C(O)c1ccc(/C=C/c2cccc(-n3cnc4ccccc43)c2)cc1.Oc1ccc(/C=C/c2cccc(-n3cnc4ccccc43)c2)cc1.
What is the InChIKey of 4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]benzoic acid;4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]benzonitrile;4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]phenol;methane;1-[3-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]benzimidazole;methyl 4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]benzoate?
The InChIKey is GDSANQBBOURHNP-OCFSTYGTSA-N. The full InChI is InChI=1S/C23H18N2O2.C22H15N3.C22H16N2O2.C22H18N2O.C21H16N2O.2CH4/c1-27-23(26)19-13-11-17(12-14-19)9-10-18-5-4-6-20(15-18)25-16-24-21-7-2-3-8-22(21)25;23-15-19-12-9-17(10-13-19)8-11-18-4-3-5-20(14-18)25-16-24-21-6-1-2-7-22(21)25;25-22(26)18-12-10-16(11-13-18)8-9-17-4-3-5-19(14-17)24-15-23-20-6-1-2-7-21(20)24;1-25-20-13-11-17(12-14-20)9-10-18-5-4-6-19(15-18)24-16-23-21-7-2-3-8-22(21)24;24-19-12-10-16(11-13-19)8-9-17-4-3-5-18(14-17)23-15-22-20-6-1-2-7-21(20)23;;/h2-16H,1H3;1-14,16H;1-15H,(H,25,26);2-16H,1H3;1-15,24H;2*1H4/b10-9+;11-8+;9-8+;10-9+;9-8+;;.
What are the key properties of 4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]benzoic acid;4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]benzonitrile;4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]phenol;methane;1-[3-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]benzimidazole;methyl 4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]benzoate?
4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]benzoic acid;4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]benzonitrile;4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]phenol;methane;1-[3-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]benzimidazole;methyl 4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]benzoate has a molecular weight of 1687.03 g/mol, XLogP of 26.32, 18 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]benzoic acid;4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]benzonitrile;4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]phenol;methane;1-[3-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]benzimidazole;methyl 4-[(E)-2-[3-(benzimidazol-1-yl)phenyl]ethenyl]benzoate is sourced from PubChem (CID 158225164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).