About methyl 3-[[2-[4-[2-[2-[4-[[1-[2-[2-[4-[3-[(3-methoxycarbonylphenyl)methoxy]-4-oxochromen-2-yl]phenoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate
methyl 3-[[2-[4-[2-[2-[4-[[1-[2-[2-[4-[3-[(3-methoxycarbonylphenyl)methoxy]-4-oxochromen-2-yl]phenoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate (PubChem CID 155537584) has the molecular formula C62H56N6O15
and a molecular weight of 1125.16 g/mol. Its IUPAC name is methyl 3-[[2-[4-[2-[2-[4-[[1-[2-[2-[4-[3-[(3-methoxycarbonylphenyl)methoxy]-4-oxochromen-2-yl]phenoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate.
Molecular Properties
| Compound Name | methyl 3-[[2-[4-[2-[2-[4-[[1-[2-[2-[4-[3-[(3-methoxycarbonylphenyl)methoxy]-4-oxochromen-2-yl]phenoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate |
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| PubChem CID | 155537584 |
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| Molecular Formula | C62H56N6O15 |
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| Molecular Weight | 1125.16 g/mol |
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| Exact Mass | 1124.38 |
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| IUPAC Name | methyl 3-[[2-[4-[2-[2-[4-[[1-[2-[2-[4-[3-[(3-methoxycarbonylphenyl)methoxy]-4-oxochromen-2-yl]phenoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate |
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| SMILES | COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCn4cc(COCc5cn(CCOCCOc6ccc(-c7oc8ccccc8c(=O)c7OCc7cccc(C(=O)OC)c7)cc6)nn5)nn4)cc3)oc3ccccc3c2=O)c1 |
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| InChI | InChI=1S/C62H56N6O15/c1-73-61(71)45-11-7-9-41(33-45)37-80-59-55(69)51-13-3-5-15-53(51)82-57(59)43-17-21-49(22-18-43)78-31-29-75-27-25-67-35-47(63-65-67)39-77-40-48-36-68(66-64-48)26-28-76-30-32-79-50-23-19-44(20-24-50)58-60(56(70)52-14-4-6-16-54(52)83-58)81-38-42-10-8-12-46(34-42)62(72)74-2/h3-24,33-36H,25-32,37-40H2,1-2H3 |
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| InChIKey | ZSKFPKVHQIXSSM-UHFFFAOYSA-N |
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| XLogP | 9.06 |
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| TPSA | 239.05 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 21 |
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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 | 1125.16 |
| LogP ≤ 5 | 9.06 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 21 |
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-[[1-[2-[2-[4-[3-[(3-methoxycarbonylphenyl)methoxy]-4-oxochromen-2-yl]phenoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]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-[[1-[2-[2-[4-[3-[(3-methoxycarbonylphenyl)methoxy]-4-oxochromen-2-yl]phenoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate?
The IUPAC name of methyl 3-[[2-[4-[2-[2-[4-[[1-[2-[2-[4-[3-[(3-methoxycarbonylphenyl)methoxy]-4-oxochromen-2-yl]phenoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate (CID 155537584) is methyl 3-[[2-[4-[2-[2-[4-[[1-[2-[2-[4-[3-[(3-methoxycarbonylphenyl)methoxy]-4-oxochromen-2-yl]phenoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]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-[[1-[2-[2-[4-[3-[(3-methoxycarbonylphenyl)methoxy]-4-oxochromen-2-yl]phenoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate?
The canonical SMILES for methyl 3-[[2-[4-[2-[2-[4-[[1-[2-[2-[4-[3-[(3-methoxycarbonylphenyl)methoxy]-4-oxochromen-2-yl]phenoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate is COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCn4cc(COCc5cn(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-[[1-[2-[2-[4-[3-[(3-methoxycarbonylphenyl)methoxy]-4-oxochromen-2-yl]phenoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate?
The InChIKey is ZSKFPKVHQIXSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H56N6O15/c1-73-61(71)45-11-7-9-41(33-45)37-80-59-55(69)51-13-3-5-15-53(51)82-57(59)43-17-21-49(22-18-43)78-31-29-75-27-25-67-35-47(63-65-67)39-77-40-48-36-68(66-64-48)26-28-76-30-32-79-50-23-19-44(20-24-50)58-60(56(70)52-14-4-6-16-54(52)83-58)81-38-42-10-8-12-46(34-42)62(72)74-2/h3-24,33-36H,25-32,37-40H2,1-2H3.
What are the key properties of methyl 3-[[2-[4-[2-[2-[4-[[1-[2-[2-[4-[3-[(3-methoxycarbonylphenyl)methoxy]-4-oxochromen-2-yl]phenoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate?
methyl 3-[[2-[4-[2-[2-[4-[[1-[2-[2-[4-[3-[(3-methoxycarbonylphenyl)methoxy]-4-oxochromen-2-yl]phenoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate has a molecular weight of 1125.16 g/mol, XLogP of 9.06, 28 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[4-[2-[2-[4-[[1-[2-[2-[4-[3-[(3-methoxycarbonylphenyl)methoxy]-4-oxochromen-2-yl]phenoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate is sourced from PubChem (CID 155537584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).