About [2-[(4-methoxyphenyl)methyl]-3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate
[2-[(4-methoxyphenyl)methyl]-3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate (PubChem CID 16745601) has the molecular formula C31H27N3O6
and a molecular weight of 537.57 g/mol. Its IUPAC name is [2-[(4-methoxyphenyl)methyl]-3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate.
Molecular Properties
| Compound Name | [2-[(4-methoxyphenyl)methyl]-3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate |
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| PubChem CID | 16745601 |
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| Molecular Formula | C31H27N3O6 |
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| Molecular Weight | 537.57 g/mol |
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| Exact Mass | 537.19 |
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| IUPAC Name | [2-[(4-methoxyphenyl)methyl]-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=CN1Cc1ccc(OC)cc1 |
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| InChI | InChI=1S/C31H27N3O6/c1-31(40-30(37)27-17-32-25-8-4-5-9-26(25)33-27)28(35)16-21-15-22(7-6-14-38-2)34(19-24(21)29(31)36)18-20-10-12-23(39-3)13-11-20/h4-13,15-17,19H,14,18H2,1-3H3/b7-6+ |
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| InChIKey | YJAADJBVOUYEMX-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 | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 537.57 |
| 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)methyl]-3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate?
The IUPAC name of [2-[(4-methoxyphenyl)methyl]-3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate (CID 16745601) is [2-[(4-methoxyphenyl)methyl]-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)methyl]-3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate?
The canonical SMILES for [2-[(4-methoxyphenyl)methyl]-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=CN1Cc1ccc(OC)cc1.
What is the InChIKey of [2-[(4-methoxyphenyl)methyl]-3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate?
The InChIKey is YJAADJBVOUYEMX-VOTSOKGWSA-N. The full InChI is InChI=1S/C31H27N3O6/c1-31(40-30(37)27-17-32-25-8-4-5-9-26(25)33-27)28(35)16-21-15-22(7-6-14-38-2)34(19-24(21)29(31)36)18-20-10-12-23(39-3)13-11-20/h4-13,15-17,19H,14,18H2,1-3H3/b7-6+.
What are the key properties of [2-[(4-methoxyphenyl)methyl]-3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate?
[2-[(4-methoxyphenyl)methyl]-3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate has a molecular weight of 537.57 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxyphenyl)methyl]-3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate is sourced from PubChem (CID 16745601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).