About 7-[3-(2-ethoxycarbonyl-4-oxo-8-propylchromen-7-yl)oxypropylsulfanyl]-1-ethyl-4-oxo-8-propylquinoline-2-carboxylic acid
7-[3-(2-ethoxycarbonyl-4-oxo-8-propylchromen-7-yl)oxypropylsulfanyl]-1-ethyl-4-oxo-8-propylquinoline-2-carboxylic acid (PubChem CID 70450942) has the molecular formula C33H37NO8S
and a molecular weight of 607.73 g/mol. Its IUPAC name is 7-[3-(2-ethoxycarbonyl-4-oxo-8-propylchromen-7-yl)oxypropylsulfanyl]-1-ethyl-4-oxo-8-propylquinoline-2-carboxylic acid.
Molecular Properties
| Compound Name | 7-[3-(2-ethoxycarbonyl-4-oxo-8-propylchromen-7-yl)oxypropylsulfanyl]-1-ethyl-4-oxo-8-propylquinoline-2-carboxylic acid |
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| PubChem CID | 70450942 |
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| Molecular Formula | C33H37NO8S |
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| Molecular Weight | 607.73 g/mol |
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| Exact Mass | 607.22 |
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| IUPAC Name | 7-[3-(2-ethoxycarbonyl-4-oxo-8-propylchromen-7-yl)oxypropylsulfanyl]-1-ethyl-4-oxo-8-propylquinoline-2-carboxylic acid |
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| SMILES | CCCc1c(OCCCSc2ccc3c(=O)cc(C(=O)O)n(CC)c3c2CCC)ccc2c(=O)cc(C(=O)OCC)oc12 |
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| InChI | InChI=1S/C33H37NO8S/c1-5-10-22-27(14-12-21-26(36)19-28(42-31(21)22)33(39)40-8-4)41-16-9-17-43-29-15-13-20-25(35)18-24(32(37)38)34(7-3)30(20)23(29)11-6-2/h12-15,18-19H,5-11,16-17H2,1-4H3,(H,37,38) |
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| InChIKey | AQTNTNUZJGASRB-UHFFFAOYSA-N |
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| XLogP | 6.47 |
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| TPSA | 125.04 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 607.73 |
| LogP ≤ 5 | 6.47 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 7-[3-(2-ethoxycarbonyl-4-oxo-8-propylchromen-7-yl)oxypropylsulfanyl]-1-ethyl-4-oxo-8-propylquinoline-2-carboxylic acid?
The IUPAC name of 7-[3-(2-ethoxycarbonyl-4-oxo-8-propylchromen-7-yl)oxypropylsulfanyl]-1-ethyl-4-oxo-8-propylquinoline-2-carboxylic acid (CID 70450942) is 7-[3-(2-ethoxycarbonyl-4-oxo-8-propylchromen-7-yl)oxypropylsulfanyl]-1-ethyl-4-oxo-8-propylquinoline-2-carboxylic acid.
What is the SMILES notation for 7-[3-(2-ethoxycarbonyl-4-oxo-8-propylchromen-7-yl)oxypropylsulfanyl]-1-ethyl-4-oxo-8-propylquinoline-2-carboxylic acid?
The canonical SMILES for 7-[3-(2-ethoxycarbonyl-4-oxo-8-propylchromen-7-yl)oxypropylsulfanyl]-1-ethyl-4-oxo-8-propylquinoline-2-carboxylic acid is CCCc1c(OCCCSc2ccc3c(=O)cc(C(=O)O)n(CC)c3c2CCC)ccc2c(=O)cc(C(=O)OCC)oc12.
What is the InChIKey of 7-[3-(2-ethoxycarbonyl-4-oxo-8-propylchromen-7-yl)oxypropylsulfanyl]-1-ethyl-4-oxo-8-propylquinoline-2-carboxylic acid?
The InChIKey is AQTNTNUZJGASRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37NO8S/c1-5-10-22-27(14-12-21-26(36)19-28(42-31(21)22)33(39)40-8-4)41-16-9-17-43-29-15-13-20-25(35)18-24(32(37)38)34(7-3)30(20)23(29)11-6-2/h12-15,18-19H,5-11,16-17H2,1-4H3,(H,37,38).
What are the key properties of 7-[3-(2-ethoxycarbonyl-4-oxo-8-propylchromen-7-yl)oxypropylsulfanyl]-1-ethyl-4-oxo-8-propylquinoline-2-carboxylic acid?
7-[3-(2-ethoxycarbonyl-4-oxo-8-propylchromen-7-yl)oxypropylsulfanyl]-1-ethyl-4-oxo-8-propylquinoline-2-carboxylic acid has a molecular weight of 607.73 g/mol, XLogP of 6.47, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(2-ethoxycarbonyl-4-oxo-8-propylchromen-7-yl)oxypropylsulfanyl]-1-ethyl-4-oxo-8-propylquinoline-2-carboxylic acid is sourced from PubChem (CID 70450942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).