About dipotassium;3-[(3-carboxylatophenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxoquinoline-2-carboxylate
dipotassium;3-[(3-carboxylatophenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxoquinoline-2-carboxylate (PubChem CID 10076526) has the molecular formula C28H21K2NO7
and a molecular weight of 561.67 g/mol. Its IUPAC name is dipotassium;3-[(3-carboxylatophenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxoquinoline-2-carboxylate.
Molecular Properties
| Compound Name | dipotassium;3-[(3-carboxylatophenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxoquinoline-2-carboxylate |
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| PubChem CID | 10076526 |
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| Molecular Formula | C28H21K2NO7 |
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| Molecular Weight | 561.67 g/mol |
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| Exact Mass | 561.06 |
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| IUPAC Name | dipotassium;3-[(3-carboxylatophenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxoquinoline-2-carboxylate |
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| SMILES | CCc1cc2c(cc1Cn1c(C(=O)[O-])c(Cc3cccc(C(=O)[O-])c3)c(=O)c3ccccc31)OCO2.[K+].[K+] |
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| InChI | InChI=1S/C28H23NO7.2K/c1-2-17-12-23-24(36-15-35-23)13-19(17)14-29-22-9-4-3-8-20(22)26(30)21(25(29)28(33)34)11-16-6-5-7-18(10-16)27(31)32;;/h3-10,12-13H,2,11,14-15H2,1H3,(H,31,32)(H,33,34);;/q;2*+1/p-2 |
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| InChIKey | AKTRBHNRMNOJHP-UHFFFAOYSA-L |
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| XLogP | -4.33 |
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| TPSA | 120.72 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 561.67 |
| LogP ≤ 5 | -4.33 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of dipotassium;3-[(3-carboxylatophenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxoquinoline-2-carboxylate?
The IUPAC name of dipotassium;3-[(3-carboxylatophenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxoquinoline-2-carboxylate (CID 10076526) is dipotassium;3-[(3-carboxylatophenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxoquinoline-2-carboxylate.
What is the SMILES notation for dipotassium;3-[(3-carboxylatophenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxoquinoline-2-carboxylate?
The canonical SMILES for dipotassium;3-[(3-carboxylatophenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxoquinoline-2-carboxylate is CCc1cc2c(cc1Cn1c(C(=O)[O-])c(Cc3cccc(C(=O)[O-])c3)c(=O)c3ccccc31)OCO2.[K+].[K+].
What is the InChIKey of dipotassium;3-[(3-carboxylatophenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxoquinoline-2-carboxylate?
The InChIKey is AKTRBHNRMNOJHP-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H23NO7.2K/c1-2-17-12-23-24(36-15-35-23)13-19(17)14-29-22-9-4-3-8-20(22)26(30)21(25(29)28(33)34)11-16-6-5-7-18(10-16)27(31)32;;/h3-10,12-13H,2,11,14-15H2,1H3,(H,31,32)(H,33,34);;/q;2*+1/p-2.
What are the key properties of dipotassium;3-[(3-carboxylatophenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxoquinoline-2-carboxylate?
dipotassium;3-[(3-carboxylatophenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxoquinoline-2-carboxylate has a molecular weight of 561.67 g/mol, XLogP of -4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;3-[(3-carboxylatophenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxoquinoline-2-carboxylate is sourced from PubChem (CID 10076526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).