About methyl 3-[[2-[4-[2-[2-[4-(anilinomethyl)triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate
methyl 3-[[2-[4-[2-[2-[4-(anilinomethyl)triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate (PubChem CID 164612577) has the molecular formula C37H34N4O7
and a molecular weight of 646.70 g/mol. Its IUPAC name is methyl 3-[[2-[4-[2-[2-[4-(anilinomethyl)triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate.
Molecular Properties
| Compound Name | methyl 3-[[2-[4-[2-[2-[4-(anilinomethyl)triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate |
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| PubChem CID | 164612577 |
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| Molecular Formula | C37H34N4O7 |
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| Molecular Weight | 646.70 g/mol |
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| Exact Mass | 646.24 |
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| IUPAC Name | methyl 3-[[2-[4-[2-[2-[4-(anilinomethyl)triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate |
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| SMILES | COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCn4cc(CNc5ccccc5)nn4)cc3)oc3ccccc3c2=O)c1 |
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| InChI | InChI=1S/C37H34N4O7/c1-44-37(43)28-9-7-8-26(22-28)25-47-36-34(42)32-12-5-6-13-33(32)48-35(36)27-14-16-31(17-15-27)46-21-20-45-19-18-41-24-30(39-40-41)23-38-29-10-3-2-4-11-29/h2-17,22,24,38H,18-21,23,25H2,1H3 |
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| InChIKey | FWHNQDLISXUHEG-UHFFFAOYSA-N |
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| XLogP | 6.12 |
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| TPSA | 126.94 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 646.70 |
| LogP ≤ 5 | 6.12 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 3-[[2-[4-[2-[2-[4-(anilinomethyl)triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate?
The IUPAC name of methyl 3-[[2-[4-[2-[2-[4-(anilinomethyl)triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate (CID 164612577) is methyl 3-[[2-[4-[2-[2-[4-(anilinomethyl)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-(anilinomethyl)triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate?
The canonical SMILES for methyl 3-[[2-[4-[2-[2-[4-(anilinomethyl)triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate is COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCn4cc(CNc5ccccc5)nn4)cc3)oc3ccccc3c2=O)c1.
What is the InChIKey of methyl 3-[[2-[4-[2-[2-[4-(anilinomethyl)triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate?
The InChIKey is FWHNQDLISXUHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N4O7/c1-44-37(43)28-9-7-8-26(22-28)25-47-36-34(42)32-12-5-6-13-33(32)48-35(36)27-14-16-31(17-15-27)46-21-20-45-19-18-41-24-30(39-40-41)23-38-29-10-3-2-4-11-29/h2-17,22,24,38H,18-21,23,25H2,1H3.
What are the key properties of methyl 3-[[2-[4-[2-[2-[4-(anilinomethyl)triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate?
methyl 3-[[2-[4-[2-[2-[4-(anilinomethyl)triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate has a molecular weight of 646.70 g/mol, XLogP of 6.12, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[4-[2-[2-[4-(anilinomethyl)triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate is sourced from PubChem (CID 164612577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).