About [4-[2-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]propan-2-yl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
[4-[2-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]propan-2-yl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate (PubChem CID 11192445) has the molecular formula C33H20O10
and a molecular weight of 576.51 g/mol. Its IUPAC name is [4-[2-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]propan-2-yl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate.
Molecular Properties
| Compound Name | [4-[2-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]propan-2-yl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate |
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| PubChem CID | 11192445 |
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| Molecular Formula | C33H20O10 |
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| Molecular Weight | 576.51 g/mol |
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| Exact Mass | 576.11 |
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| IUPAC Name | [4-[2-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]propan-2-yl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate |
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| SMILES | CC(C)(c1ccc(OC(=O)c2ccc3c(c2)C(=O)OC3=O)cc1)c1ccc(OC(=O)c2ccc3c(c2)C(=O)OC3=O)cc1 |
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| InChI | InChI=1S/C33H20O10/c1-33(2,19-5-9-21(10-6-19)40-27(34)17-3-13-23-25(15-17)31(38)42-29(23)36)20-7-11-22(12-8-20)41-28(35)18-4-14-24-26(16-18)32(39)43-30(24)37/h3-16H,1-2H3 |
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| InChIKey | GRFCXTHLKTWDBI-UHFFFAOYSA-N |
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| XLogP | 5.07 |
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| TPSA | 139.34 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 576.51 |
| LogP ≤ 5 | 5.07 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[2-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]propan-2-yl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate?
The IUPAC name of [4-[2-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]propan-2-yl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate (CID 11192445) is [4-[2-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]propan-2-yl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate.
What is the SMILES notation for [4-[2-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]propan-2-yl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate?
The canonical SMILES for [4-[2-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]propan-2-yl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate is CC(C)(c1ccc(OC(=O)c2ccc3c(c2)C(=O)OC3=O)cc1)c1ccc(OC(=O)c2ccc3c(c2)C(=O)OC3=O)cc1.
What is the InChIKey of [4-[2-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]propan-2-yl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate?
The InChIKey is GRFCXTHLKTWDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20O10/c1-33(2,19-5-9-21(10-6-19)40-27(34)17-3-13-23-25(15-17)31(38)42-29(23)36)20-7-11-22(12-8-20)41-28(35)18-4-14-24-26(16-18)32(39)43-30(24)37/h3-16H,1-2H3.
What are the key properties of [4-[2-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]propan-2-yl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate?
[4-[2-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]propan-2-yl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate has a molecular weight of 576.51 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]propan-2-yl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate is sourced from PubChem (CID 11192445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).