About methyl 3-[[2-[4-[2-[2-[4-[3-[1-[2-[2-[4-[3-[(3-methoxycarbonylphenyl)methoxy]-4-oxochromen-2-yl]phenoxy]ethoxy]ethyl]triazol-4-yl]propyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate
methyl 3-[[2-[4-[2-[2-[4-[3-[1-[2-[2-[4-[3-[(3-methoxycarbonylphenyl)methoxy]-4-oxochromen-2-yl]phenoxy]ethoxy]ethyl]triazol-4-yl]propyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate (PubChem CID 155514623) has the molecular formula C63H58N6O14
and a molecular weight of 1123.18 g/mol. Its IUPAC name is methyl 3-[[2-[4-[2-[2-[4-[3-[1-[2-[2-[4-[3-[(3-methoxycarbonylphenyl)methoxy]-4-oxochromen-2-yl]phenoxy]ethoxy]ethyl]triazol-4-yl]propyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate.
Molecular Properties
| Compound Name | methyl 3-[[2-[4-[2-[2-[4-[3-[1-[2-[2-[4-[3-[(3-methoxycarbonylphenyl)methoxy]-4-oxochromen-2-yl]phenoxy]ethoxy]ethyl]triazol-4-yl]propyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate |
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| PubChem CID | 155514623 |
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| Molecular Formula | C63H58N6O14 |
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| Molecular Weight | 1123.18 g/mol |
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| Exact Mass | 1122.40 |
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| IUPAC Name | methyl 3-[[2-[4-[2-[2-[4-[3-[1-[2-[2-[4-[3-[(3-methoxycarbonylphenyl)methoxy]-4-oxochromen-2-yl]phenoxy]ethoxy]ethyl]triazol-4-yl]propyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate |
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| SMILES | COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCn4cc(CCCc5cn(CCOCCOc6ccc(-c7oc8ccccc8c(=O)c7OCc7cccc(C(=O)OC)c7)cc6)nn5)nn4)cc3)oc3ccccc3c2=O)c1 |
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| InChI | InChI=1S/C63H58N6O14/c1-74-62(72)46-12-7-10-42(36-46)40-80-60-56(70)52-16-3-5-18-54(52)82-58(60)44-20-24-50(25-21-44)78-34-32-76-30-28-68-38-48(64-66-68)14-9-15-49-39-69(67-65-49)29-31-77-33-35-79-51-26-22-45(23-27-51)59-61(57(71)53-17-4-6-19-55(53)83-59)81-41-43-11-8-13-47(37-43)63(73)75-2/h3-8,10-13,16-27,36-39H,9,14-15,28-35,40-41H2,1-2H3 |
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| InChIKey | JLFGWDKWMKUEHB-UHFFFAOYSA-N |
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| XLogP | 9.51 |
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| TPSA | 229.82 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 20 |
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| Rotatable Bonds | 28 |
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| Heavy Atoms | 83 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1123.18 |
| LogP ≤ 5 | 9.51 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 20 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze methyl 3-[[2-[4-[2-[2-[4-[3-[1-[2-[2-[4-[3-[(3-methoxycarbonylphenyl)methoxy]-4-oxochromen-2-yl]phenoxy]ethoxy]ethyl]triazol-4-yl]propyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of methyl 3-[[2-[4-[2-[2-[4-[3-[1-[2-[2-[4-[3-[(3-methoxycarbonylphenyl)methoxy]-4-oxochromen-2-yl]phenoxy]ethoxy]ethyl]triazol-4-yl]propyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate?
The IUPAC name of methyl 3-[[2-[4-[2-[2-[4-[3-[1-[2-[2-[4-[3-[(3-methoxycarbonylphenyl)methoxy]-4-oxochromen-2-yl]phenoxy]ethoxy]ethyl]triazol-4-yl]propyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate (CID 155514623) is methyl 3-[[2-[4-[2-[2-[4-[3-[1-[2-[2-[4-[3-[(3-methoxycarbonylphenyl)methoxy]-4-oxochromen-2-yl]phenoxy]ethoxy]ethyl]triazol-4-yl]propyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate.
What is the SMILES notation for methyl 3-[[2-[4-[2-[2-[4-[3-[1-[2-[2-[4-[3-[(3-methoxycarbonylphenyl)methoxy]-4-oxochromen-2-yl]phenoxy]ethoxy]ethyl]triazol-4-yl]propyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate?
The canonical SMILES for methyl 3-[[2-[4-[2-[2-[4-[3-[1-[2-[2-[4-[3-[(3-methoxycarbonylphenyl)methoxy]-4-oxochromen-2-yl]phenoxy]ethoxy]ethyl]triazol-4-yl]propyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate is COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCn4cc(CCCc5cn(CCOCCOc6ccc(-c7oc8ccccc8c(=O)c7OCc7cccc(C(=O)OC)c7)cc6)nn5)nn4)cc3)oc3ccccc3c2=O)c1.
What is the InChIKey of methyl 3-[[2-[4-[2-[2-[4-[3-[1-[2-[2-[4-[3-[(3-methoxycarbonylphenyl)methoxy]-4-oxochromen-2-yl]phenoxy]ethoxy]ethyl]triazol-4-yl]propyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate?
The InChIKey is JLFGWDKWMKUEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H58N6O14/c1-74-62(72)46-12-7-10-42(36-46)40-80-60-56(70)52-16-3-5-18-54(52)82-58(60)44-20-24-50(25-21-44)78-34-32-76-30-28-68-38-48(64-66-68)14-9-15-49-39-69(67-65-49)29-31-77-33-35-79-51-26-22-45(23-27-51)59-61(57(71)53-17-4-6-19-55(53)83-59)81-41-43-11-8-13-47(37-43)63(73)75-2/h3-8,10-13,16-27,36-39H,9,14-15,28-35,40-41H2,1-2H3.
What are the key properties of methyl 3-[[2-[4-[2-[2-[4-[3-[1-[2-[2-[4-[3-[(3-methoxycarbonylphenyl)methoxy]-4-oxochromen-2-yl]phenoxy]ethoxy]ethyl]triazol-4-yl]propyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate?
methyl 3-[[2-[4-[2-[2-[4-[3-[1-[2-[2-[4-[3-[(3-methoxycarbonylphenyl)methoxy]-4-oxochromen-2-yl]phenoxy]ethoxy]ethyl]triazol-4-yl]propyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate has a molecular weight of 1123.18 g/mol, XLogP of 9.51, 28 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[4-[2-[2-[4-[3-[1-[2-[2-[4-[3-[(3-methoxycarbonylphenyl)methoxy]-4-oxochromen-2-yl]phenoxy]ethoxy]ethyl]triazol-4-yl]propyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate is sourced from PubChem (CID 155514623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).