About [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate (PubChem CID 135460462) has the molecular formula C28H19ClN4O3
and a molecular weight of 494.94 g/mol. Its IUPAC name is [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate.
Molecular Properties
| Compound Name | [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate |
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| PubChem CID | 135460462 |
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| Molecular Formula | C28H19ClN4O3 |
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| Molecular Weight | 494.94 g/mol |
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| Exact Mass | 494.11 |
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| IUPAC Name | [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate |
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| SMILES | Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OC/C(O)=C(\C#N)c1nc2ccccc2[nH]1 |
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| InChI | InChI=1S/C28H19ClN4O3/c1-16-25(19-9-2-3-10-21(19)31-26(16)17-7-6-8-18(29)13-17)28(35)36-15-24(34)20(14-30)27-32-22-11-4-5-12-23(22)33-27/h2-13,34H,15H2,1H3,(H,32,33)/b24-20- |
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| InChIKey | VYPYUHDFKSSIRW-GFMRDNFCSA-N |
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| XLogP | 6.39 |
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| TPSA | 111.89 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 494.94 |
| LogP ≤ 5 | 6.39 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate?
The IUPAC name of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate (CID 135460462) is [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate.
What is the SMILES notation for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate?
The canonical SMILES for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate is Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OC/C(O)=C(\C#N)c1nc2ccccc2[nH]1.
What is the InChIKey of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate?
The InChIKey is VYPYUHDFKSSIRW-GFMRDNFCSA-N. The full InChI is InChI=1S/C28H19ClN4O3/c1-16-25(19-9-2-3-10-21(19)31-26(16)17-7-6-8-18(29)13-17)28(35)36-15-24(34)20(14-30)27-32-22-11-4-5-12-23(22)33-27/h2-13,34H,15H2,1H3,(H,32,33)/b24-20-.
What are the key properties of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate?
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate has a molecular weight of 494.94 g/mol, XLogP of 6.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate is sourced from PubChem (CID 135460462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).