About [2-(4-methoxyphenyl)-3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate
[2-(4-methoxyphenyl)-3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate (PubChem CID 16759701) has the molecular formula C30H25N3O6
and a molecular weight of 523.55 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate.
Molecular Properties
| Compound Name | [2-(4-methoxyphenyl)-3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate |
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| PubChem CID | 16759701 |
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| Molecular Formula | C30H25N3O6 |
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| Molecular Weight | 523.55 g/mol |
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| Exact Mass | 523.17 |
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| IUPAC Name | [2-(4-methoxyphenyl)-3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate |
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| SMILES | COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1c1ccc(OC)cc1 |
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| InChI | InChI=1S/C30H25N3O6/c1-30(39-29(36)26-17-31-24-8-4-5-9-25(24)32-26)27(34)16-19-15-21(7-6-14-37-2)33(18-23(19)28(30)35)20-10-12-22(38-3)13-11-20/h4-13,15-18H,14H2,1-3H3/b7-6+ |
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| InChIKey | VUIABGDACLKTNW-VOTSOKGWSA-N |
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| XLogP | 4.12 |
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| TPSA | 107.92 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 523.55 |
| LogP ≤ 5 | 4.12 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-(4-methoxyphenyl)-3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate?
The IUPAC name of [2-(4-methoxyphenyl)-3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate (CID 16759701) is [2-(4-methoxyphenyl)-3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate.
What is the SMILES notation for [2-(4-methoxyphenyl)-3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate?
The canonical SMILES for [2-(4-methoxyphenyl)-3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate is COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1c1ccc(OC)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate?
The InChIKey is VUIABGDACLKTNW-VOTSOKGWSA-N. The full InChI is InChI=1S/C30H25N3O6/c1-30(39-29(36)26-17-31-24-8-4-5-9-25(24)32-26)27(34)16-19-15-21(7-6-14-37-2)33(18-23(19)28(30)35)20-10-12-22(38-3)13-11-20/h4-13,15-18H,14H2,1-3H3/b7-6+.
What are the key properties of [2-(4-methoxyphenyl)-3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate?
[2-(4-methoxyphenyl)-3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate has a molecular weight of 523.55 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate is sourced from PubChem (CID 16759701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).