2-[4-[2-[2-[2-[4-[[[1-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]chromen-4-one
C48H49N7O10 — CID 155554919
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[4-[2-[2-[2-[4-[[[1-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]chromen-4-one
SMILESO=c1cc(-c2ccc(OCCOCCOCCn3cc(CNCc4cn(CCOCCOCCOc5ccc(-c6cc(=O)c7ccccc7o6)cc5)nn4)nn3)cc2)oc2ccccc12
InChIInChI=1S/C48H49N7O10/c56-43-29-47(64-45-7-3-1-5-41(43)45)35-9-13-39(14-10-35)62-27-25-60-23-21-58-19-17-54-33-37(50-52-54)31-49-32-38-34-55(53-51-38)18-20-59-22-24-61-26-28-63-40-15-11-36(12-16-40)48-30-44(57)42-6-2-4-8-46(42)65-48/h1-16,29-30,33-34,49H,17-28,31-32H2
InChIKeyOADFUAYYTRFBRG-UHFFFAOYSA-N
MW883.96 g/mol
LogP5.93
Rot. Bonds26
About 2-[4-[2-[2-[2-[4-[[[1-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]chromen-4-one
2-[4-[2-[2-[2-[4-[[[1-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]chromen-4-one (PubChem CID 155554919) has the molecular formula C48H49N7O10 and a molecular weight of 883.96 g/mol. Its IUPAC name is 2-[4-[2-[2-[2-[4-[[[1-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]chromen-4-one.
Molecular Properties
| Compound Name | 2-[4-[2-[2-[2-[4-[[[1-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]chromen-4-one |
|---|---|
| PubChem CID | 155554919 |
| Molecular Formula | C48H49N7O10 |
| Molecular Weight | 883.96 g/mol |
| Exact Mass | 883.35 |
| IUPAC Name | 2-[4-[2-[2-[2-[4-[[[1-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]chromen-4-one |
| SMILES | O=c1cc(-c2ccc(OCCOCCOCCn3cc(CNCc4cn(CCOCCOCCOc5ccc(-c6cc(=O)c7ccccc7o6)cc5)nn4)nn3)cc2)oc2ccccc12 |
| InChI | InChI=1S/C48H49N7O10/c56-43-29-47(64-45-7-3-1-5-41(43)45)35-9-13-39(14-10-35)62-27-25-60-23-21-58-19-17-54-33-37(50-52-54)31-49-32-38-34-55(53-51-38)18-20-59-22-24-61-26-28-63-40-15-11-36(12-16-40)48-30-44(57)42-6-2-4-8-46(42)65-48/h1-16,29-30,33-34,49H,17-28,31-32H2 |
| InChIKey | OADFUAYYTRFBRG-UHFFFAOYSA-N |
| XLogP | 5.93 |
| TPSA | 189.25 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 65 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 883.96 |
| LogP ≤ 5 | 5.93 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 17 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-[4-[2-[2-[2-[4-[[[1-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]chromen-4-one?
The IUPAC name of 2-[4-[2-[2-[2-[4-[[[1-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]chromen-4-one (CID 155554919) is 2-[4-[2-[2-[2-[4-[[[1-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]chromen-4-one.
What is the SMILES notation for 2-[4-[2-[2-[2-[4-[[[1-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]chromen-4-one?
The canonical SMILES for 2-[4-[2-[2-[2-[4-[[[1-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]chromen-4-one is O=c1cc(-c2ccc(OCCOCCOCCn3cc(CNCc4cn(CCOCCOCCOc5ccc(-c6cc(=O)c7ccccc7o6)cc5)nn4)nn3)cc2)oc2ccccc12.
What is the InChIKey of 2-[4-[2-[2-[2-[4-[[[1-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]chromen-4-one?
The InChIKey is OADFUAYYTRFBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49N7O10/c56-43-29-47(64-45-7-3-1-5-41(43)45)35-9-13-39(14-10-35)62-27-25-60-23-21-58-19-17-54-33-37(50-52-54)31-49-32-38-34-55(53-51-38)18-20-59-22-24-61-26-28-63-40-15-11-36(12-16-40)48-30-44(57)42-6-2-4-8-46(42)65-48/h1-16,29-30,33-34,49H,17-28,31-32H2.
What are the key properties of 2-[4-[2-[2-[2-[4-[[[1-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]chromen-4-one?
2-[4-[2-[2-[2-[4-[[[1-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]chromen-4-one has a molecular weight of 883.96 g/mol, XLogP of 5.93, 26 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-[2-[4-[[[1-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]chromen-4-one is sourced from PubChem (CID 155554919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 155554919 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.