About (2E,5E)-2-[[4-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]amino]phenyl]methylidene]-5-[[4-(diethylamino)phenyl]methylidene]cyclopentan-1-one
(2E,5E)-2-[[4-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]amino]phenyl]methylidene]-5-[[4-(diethylamino)phenyl]methylidene]cyclopentan-1-one (PubChem CID 53467510) has the molecular formula C41H62N2O9
and a molecular weight of 726.95 g/mol. Its IUPAC name is (2E,5E)-2-[[4-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]amino]phenyl]methylidene]-5-[[4-(diethylamino)phenyl]methylidene]cyclopentan-1-one.
Molecular Properties
| Compound Name | (2E,5E)-2-[[4-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]amino]phenyl]methylidene]-5-[[4-(diethylamino)phenyl]methylidene]cyclopentan-1-one |
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| PubChem CID | 53467510 |
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| Molecular Formula | C41H62N2O9 |
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| Molecular Weight | 726.95 g/mol |
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| Exact Mass | 726.45 |
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| IUPAC Name | (2E,5E)-2-[[4-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]amino]phenyl]methylidene]-5-[[4-(diethylamino)phenyl]methylidene]cyclopentan-1-one |
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| SMILES | CCN(CC)c1ccc(/C=C2\CC/C(=C\c3ccc(N(CCOCCOCCOCCOC)CCOCCOCCOCCOC)cc3)C2=O)cc1 |
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| InChI | InChI=1S/C41H62N2O9/c1-5-42(6-2)39-13-7-35(8-14-39)33-37-11-12-38(41(37)44)34-36-9-15-40(16-10-36)43(17-19-47-25-27-51-31-29-49-23-21-45-3)18-20-48-26-28-52-32-30-50-24-22-46-4/h7-10,13-16,33-34H,5-6,11-12,17-32H2,1-4H3/b37-33+,38-34+ |
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| InChIKey | LIDUKYNFIGIEQZ-YEQLPCBTSA-N |
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| XLogP | 5.56 |
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| TPSA | 97.39 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 30 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 726.95 |
| LogP ≤ 5 | 5.56 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze (2E,5E)-2-[[4-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]amino]phenyl]methylidene]-5-[[4-(diethylamino)phenyl]methylidene]cyclopentan-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2E,5E)-2-[[4-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]amino]phenyl]methylidene]-5-[[4-(diethylamino)phenyl]methylidene]cyclopentan-1-one?
The IUPAC name of (2E,5E)-2-[[4-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]amino]phenyl]methylidene]-5-[[4-(diethylamino)phenyl]methylidene]cyclopentan-1-one (CID 53467510) is (2E,5E)-2-[[4-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]amino]phenyl]methylidene]-5-[[4-(diethylamino)phenyl]methylidene]cyclopentan-1-one.
What is the SMILES notation for (2E,5E)-2-[[4-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]amino]phenyl]methylidene]-5-[[4-(diethylamino)phenyl]methylidene]cyclopentan-1-one?
The canonical SMILES for (2E,5E)-2-[[4-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]amino]phenyl]methylidene]-5-[[4-(diethylamino)phenyl]methylidene]cyclopentan-1-one is CCN(CC)c1ccc(/C=C2\CC/C(=C\c3ccc(N(CCOCCOCCOCCOC)CCOCCOCCOCCOC)cc3)C2=O)cc1.
What is the InChIKey of (2E,5E)-2-[[4-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]amino]phenyl]methylidene]-5-[[4-(diethylamino)phenyl]methylidene]cyclopentan-1-one?
The InChIKey is LIDUKYNFIGIEQZ-YEQLPCBTSA-N. The full InChI is InChI=1S/C41H62N2O9/c1-5-42(6-2)39-13-7-35(8-14-39)33-37-11-12-38(41(37)44)34-36-9-15-40(16-10-36)43(17-19-47-25-27-51-31-29-49-23-21-45-3)18-20-48-26-28-52-32-30-50-24-22-46-4/h7-10,13-16,33-34H,5-6,11-12,17-32H2,1-4H3/b37-33+,38-34+.
What are the key properties of (2E,5E)-2-[[4-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]amino]phenyl]methylidene]-5-[[4-(diethylamino)phenyl]methylidene]cyclopentan-1-one?
(2E,5E)-2-[[4-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]amino]phenyl]methylidene]-5-[[4-(diethylamino)phenyl]methylidene]cyclopentan-1-one has a molecular weight of 726.95 g/mol, XLogP of 5.56, 30 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-2-[[4-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]amino]phenyl]methylidene]-5-[[4-(diethylamino)phenyl]methylidene]cyclopentan-1-one is sourced from PubChem (CID 53467510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).