About methyl 5-(6-bromo-1-oxoisochromen-3-yl)pentanoate;methyl 5-(6-bromo-1-oxo-2H-isoquinolin-3-yl)pentanoate
methyl 5-(6-bromo-1-oxoisochromen-3-yl)pentanoate;methyl 5-(6-bromo-1-oxo-2H-isoquinolin-3-yl)pentanoate (PubChem CID 159372045) has the molecular formula C30H31Br2NO7
and a molecular weight of 677.39 g/mol. Its IUPAC name is methyl 5-(6-bromo-1-oxoisochromen-3-yl)pentanoate;methyl 5-(6-bromo-1-oxo-2H-isoquinolin-3-yl)pentanoate.
Molecular Properties
| Compound Name | methyl 5-(6-bromo-1-oxoisochromen-3-yl)pentanoate;methyl 5-(6-bromo-1-oxo-2H-isoquinolin-3-yl)pentanoate |
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| PubChem CID | 159372045 |
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| Molecular Formula | C30H31Br2NO7 |
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| Molecular Weight | 677.39 g/mol |
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| Exact Mass | 675.05 |
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| IUPAC Name | methyl 5-(6-bromo-1-oxoisochromen-3-yl)pentanoate;methyl 5-(6-bromo-1-oxo-2H-isoquinolin-3-yl)pentanoate |
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| SMILES | COC(=O)CCCCc1cc2cc(Br)ccc2c(=O)[nH]1.COC(=O)CCCCc1cc2cc(Br)ccc2c(=O)o1 |
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| InChI | InChI=1S/C15H16BrNO3.C15H15BrO4/c1-20-14(18)5-3-2-4-12-9-10-8-11(16)6-7-13(10)15(19)17-12;1-19-14(17)5-3-2-4-12-9-10-8-11(16)6-7-13(10)15(18)20-12/h6-9H,2-5H2,1H3,(H,17,19);6-9H,2-5H2,1H3 |
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| InChIKey | LJWDPRSDPQOEGO-UHFFFAOYSA-N |
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| XLogP | 6.62 |
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| TPSA | 115.67 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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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 | 677.39 |
| LogP ≤ 5 | 6.62 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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 methyl 5-(6-bromo-1-oxoisochromen-3-yl)pentanoate;methyl 5-(6-bromo-1-oxo-2H-isoquinolin-3-yl)pentanoate?
The IUPAC name of methyl 5-(6-bromo-1-oxoisochromen-3-yl)pentanoate;methyl 5-(6-bromo-1-oxo-2H-isoquinolin-3-yl)pentanoate (CID 159372045) is methyl 5-(6-bromo-1-oxoisochromen-3-yl)pentanoate;methyl 5-(6-bromo-1-oxo-2H-isoquinolin-3-yl)pentanoate.
What is the SMILES notation for methyl 5-(6-bromo-1-oxoisochromen-3-yl)pentanoate;methyl 5-(6-bromo-1-oxo-2H-isoquinolin-3-yl)pentanoate?
The canonical SMILES for methyl 5-(6-bromo-1-oxoisochromen-3-yl)pentanoate;methyl 5-(6-bromo-1-oxo-2H-isoquinolin-3-yl)pentanoate is COC(=O)CCCCc1cc2cc(Br)ccc2c(=O)[nH]1.COC(=O)CCCCc1cc2cc(Br)ccc2c(=O)o1.
What is the InChIKey of methyl 5-(6-bromo-1-oxoisochromen-3-yl)pentanoate;methyl 5-(6-bromo-1-oxo-2H-isoquinolin-3-yl)pentanoate?
The InChIKey is LJWDPRSDPQOEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO3.C15H15BrO4/c1-20-14(18)5-3-2-4-12-9-10-8-11(16)6-7-13(10)15(19)17-12;1-19-14(17)5-3-2-4-12-9-10-8-11(16)6-7-13(10)15(18)20-12/h6-9H,2-5H2,1H3,(H,17,19);6-9H,2-5H2,1H3.
What are the key properties of methyl 5-(6-bromo-1-oxoisochromen-3-yl)pentanoate;methyl 5-(6-bromo-1-oxo-2H-isoquinolin-3-yl)pentanoate?
methyl 5-(6-bromo-1-oxoisochromen-3-yl)pentanoate;methyl 5-(6-bromo-1-oxo-2H-isoquinolin-3-yl)pentanoate has a molecular weight of 677.39 g/mol, XLogP of 6.62, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(6-bromo-1-oxoisochromen-3-yl)pentanoate;methyl 5-(6-bromo-1-oxo-2H-isoquinolin-3-yl)pentanoate is sourced from PubChem (CID 159372045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).