About ethoxycarbonyloxymethyl 5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-1-benzofuran-3-carboxylate
ethoxycarbonyloxymethyl 5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-1-benzofuran-3-carboxylate (PubChem CID 156705083) has the molecular formula C30H27N3O8
and a molecular weight of 557.56 g/mol. Its IUPAC name is ethoxycarbonyloxymethyl 5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-1-benzofuran-3-carboxylate.
Molecular Properties
| Compound Name | ethoxycarbonyloxymethyl 5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-1-benzofuran-3-carboxylate |
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| PubChem CID | 156705083 |
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| Molecular Formula | C30H27N3O8 |
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| Molecular Weight | 557.56 g/mol |
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| Exact Mass | 557.18 |
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| IUPAC Name | ethoxycarbonyloxymethyl 5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-1-benzofuran-3-carboxylate |
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| SMILES | CCOC(=O)OCOC(=O)c1coc2ccc(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12 |
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| InChI | InChI=1S/C30H27N3O8/c1-2-37-30(36)40-18-39-29(35)23-17-38-26-10-9-20(15-21(23)26)41-27-11-12-31-16-22(27)28(34)33-14-13-32(19-7-8-19)24-5-3-4-6-25(24)33/h3-6,9-12,15-17,19H,2,7-8,13-14,18H2,1H3 |
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| InChIKey | IYSIPEAXDMBPQP-UHFFFAOYSA-N |
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| XLogP | 5.54 |
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| TPSA | 120.64 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 557.56 |
| LogP ≤ 5 | 5.54 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethoxycarbonyloxymethyl 5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-1-benzofuran-3-carboxylate?
The IUPAC name of ethoxycarbonyloxymethyl 5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-1-benzofuran-3-carboxylate (CID 156705083) is ethoxycarbonyloxymethyl 5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethoxycarbonyloxymethyl 5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-1-benzofuran-3-carboxylate?
The canonical SMILES for ethoxycarbonyloxymethyl 5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-1-benzofuran-3-carboxylate is CCOC(=O)OCOC(=O)c1coc2ccc(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12.
What is the InChIKey of ethoxycarbonyloxymethyl 5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-1-benzofuran-3-carboxylate?
The InChIKey is IYSIPEAXDMBPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O8/c1-2-37-30(36)40-18-39-29(35)23-17-38-26-10-9-20(15-21(23)26)41-27-11-12-31-16-22(27)28(34)33-14-13-32(19-7-8-19)24-5-3-4-6-25(24)33/h3-6,9-12,15-17,19H,2,7-8,13-14,18H2,1H3.
What are the key properties of ethoxycarbonyloxymethyl 5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-1-benzofuran-3-carboxylate?
ethoxycarbonyloxymethyl 5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-1-benzofuran-3-carboxylate has a molecular weight of 557.56 g/mol, XLogP of 5.54, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonyloxymethyl 5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-1-benzofuran-3-carboxylate is sourced from PubChem (CID 156705083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).