About (4-methoxyphenyl) 2-[[5-(4-ethoxyphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]methyl]-1,3-dioxoisoindole-5-carboxylate
(4-methoxyphenyl) 2-[[5-(4-ethoxyphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]methyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 54085874) has the molecular formula C34H24N2O10
and a molecular weight of 620.57 g/mol. Its IUPAC name is (4-methoxyphenyl) 2-[[5-(4-ethoxyphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]methyl]-1,3-dioxoisoindole-5-carboxylate.
Molecular Properties
| Compound Name | (4-methoxyphenyl) 2-[[5-(4-ethoxyphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]methyl]-1,3-dioxoisoindole-5-carboxylate |
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| PubChem CID | 54085874 |
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| Molecular Formula | C34H24N2O10 |
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| Molecular Weight | 620.57 g/mol |
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| Exact Mass | 620.14 |
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| IUPAC Name | (4-methoxyphenyl) 2-[[5-(4-ethoxyphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]methyl]-1,3-dioxoisoindole-5-carboxylate |
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| SMILES | CCOc1ccc(OC(=O)c2ccc3c(c2)C(=O)N(CN2C(=O)c4ccc(C(=O)Oc5ccc(OC)cc5)cc4C2=O)C3=O)cc1 |
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| InChI | InChI=1S/C34H24N2O10/c1-3-44-22-8-12-24(13-9-22)46-34(42)20-5-15-26-28(17-20)32(40)36(30(26)38)18-35-29(37)25-14-4-19(16-27(25)31(35)39)33(41)45-23-10-6-21(43-2)7-11-23/h4-17H,3,18H2,1-2H3 |
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| InChIKey | MQKOAXFMMSUKSK-UHFFFAOYSA-N |
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| XLogP | 4.38 |
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| TPSA | 145.82 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 620.57 |
| LogP ≤ 5 | 4.38 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (4-methoxyphenyl) 2-[[5-(4-ethoxyphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]methyl]-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (4-methoxyphenyl) 2-[[5-(4-ethoxyphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]methyl]-1,3-dioxoisoindole-5-carboxylate (CID 54085874) is (4-methoxyphenyl) 2-[[5-(4-ethoxyphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]methyl]-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (4-methoxyphenyl) 2-[[5-(4-ethoxyphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]methyl]-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (4-methoxyphenyl) 2-[[5-(4-ethoxyphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]methyl]-1,3-dioxoisoindole-5-carboxylate is CCOc1ccc(OC(=O)c2ccc3c(c2)C(=O)N(CN2C(=O)c4ccc(C(=O)Oc5ccc(OC)cc5)cc4C2=O)C3=O)cc1.
What is the InChIKey of (4-methoxyphenyl) 2-[[5-(4-ethoxyphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]methyl]-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is MQKOAXFMMSUKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N2O10/c1-3-44-22-8-12-24(13-9-22)46-34(42)20-5-15-26-28(17-20)32(40)36(30(26)38)18-35-29(37)25-14-4-19(16-27(25)31(35)39)33(41)45-23-10-6-21(43-2)7-11-23/h4-17H,3,18H2,1-2H3.
What are the key properties of (4-methoxyphenyl) 2-[[5-(4-ethoxyphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]methyl]-1,3-dioxoisoindole-5-carboxylate?
(4-methoxyphenyl) 2-[[5-(4-ethoxyphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]methyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 620.57 g/mol, XLogP of 4.38, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 2-[[5-(4-ethoxyphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]methyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 54085874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).