About 1-chloro-5-methoxyisoquinoline;5-methoxy-2H-isoquinolin-1-one;(E)-3-(2-methoxyphenyl)prop-2-enoic acid
1-chloro-5-methoxyisoquinoline;5-methoxy-2H-isoquinolin-1-one;(E)-3-(2-methoxyphenyl)prop-2-enoic acid (PubChem CID 160938248) has the molecular formula C30H27ClN2O6
and a molecular weight of 547.01 g/mol. Its IUPAC name is 1-chloro-5-methoxyisoquinoline;5-methoxy-2H-isoquinolin-1-one;(E)-3-(2-methoxyphenyl)prop-2-enoic acid.
Molecular Properties
| Compound Name | 1-chloro-5-methoxyisoquinoline;5-methoxy-2H-isoquinolin-1-one;(E)-3-(2-methoxyphenyl)prop-2-enoic acid |
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| PubChem CID | 160938248 |
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| Molecular Formula | C30H27ClN2O6 |
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| Molecular Weight | 547.01 g/mol |
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| Exact Mass | 546.16 |
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| IUPAC Name | 1-chloro-5-methoxyisoquinoline;5-methoxy-2H-isoquinolin-1-one;(E)-3-(2-methoxyphenyl)prop-2-enoic acid |
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| SMILES | COc1cccc2c(=O)[nH]ccc12.COc1cccc2c(Cl)nccc12.COc1ccccc1/C=C/C(=O)O |
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| InChI | InChI=1S/C10H8ClNO.C10H9NO2.C10H10O3/c1-13-9-4-2-3-8-7(9)5-6-12-10(8)11;1-13-9-4-2-3-8-7(9)5-6-11-10(8)12;1-13-9-5-3-2-4-8(9)6-7-10(11)12/h2-6H,1H3;2-6H,1H3,(H,11,12);2-7H,1H3,(H,11,12)/b;;7-6+ |
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| InChIKey | SUDSNOXXRCIVJI-GYQPYIDCSA-N |
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| XLogP | 6.23 |
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| TPSA | 110.74 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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 547.01 |
| LogP ≤ 5 | 6.23 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-chloro-5-methoxyisoquinoline;5-methoxy-2H-isoquinolin-1-one;(E)-3-(2-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of 1-chloro-5-methoxyisoquinoline;5-methoxy-2H-isoquinolin-1-one;(E)-3-(2-methoxyphenyl)prop-2-enoic acid (CID 160938248) is 1-chloro-5-methoxyisoquinoline;5-methoxy-2H-isoquinolin-1-one;(E)-3-(2-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 1-chloro-5-methoxyisoquinoline;5-methoxy-2H-isoquinolin-1-one;(E)-3-(2-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 1-chloro-5-methoxyisoquinoline;5-methoxy-2H-isoquinolin-1-one;(E)-3-(2-methoxyphenyl)prop-2-enoic acid is COc1cccc2c(=O)[nH]ccc12.COc1cccc2c(Cl)nccc12.COc1ccccc1/C=C/C(=O)O.
What is the InChIKey of 1-chloro-5-methoxyisoquinoline;5-methoxy-2H-isoquinolin-1-one;(E)-3-(2-methoxyphenyl)prop-2-enoic acid?
The InChIKey is SUDSNOXXRCIVJI-GYQPYIDCSA-N. The full InChI is InChI=1S/C10H8ClNO.C10H9NO2.C10H10O3/c1-13-9-4-2-3-8-7(9)5-6-12-10(8)11;1-13-9-4-2-3-8-7(9)5-6-11-10(8)12;1-13-9-5-3-2-4-8(9)6-7-10(11)12/h2-6H,1H3;2-6H,1H3,(H,11,12);2-7H,1H3,(H,11,12)/b;;7-6+.
What are the key properties of 1-chloro-5-methoxyisoquinoline;5-methoxy-2H-isoquinolin-1-one;(E)-3-(2-methoxyphenyl)prop-2-enoic acid?
1-chloro-5-methoxyisoquinoline;5-methoxy-2H-isoquinolin-1-one;(E)-3-(2-methoxyphenyl)prop-2-enoic acid has a molecular weight of 547.01 g/mol, XLogP of 6.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-methoxyisoquinoline;5-methoxy-2H-isoquinolin-1-one;(E)-3-(2-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 160938248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).