About 3-[[4-[4-[3-[3-(nonylamino)-5-oxocyclohex-3-en-1-yl]phenyl]phenoxy]phenyl]methylamino]-5-phenylcyclohex-2-en-1-one
3-[[4-[4-[3-[3-(nonylamino)-5-oxocyclohex-3-en-1-yl]phenyl]phenoxy]phenyl]methylamino]-5-phenylcyclohex-2-en-1-one (PubChem CID 155454740) has the molecular formula C46H52N2O3
and a molecular weight of 680.93 g/mol. Its IUPAC name is 3-[[4-[4-[3-[3-(nonylamino)-5-oxocyclohex-3-en-1-yl]phenyl]phenoxy]phenyl]methylamino]-5-phenylcyclohex-2-en-1-one.
Molecular Properties
| Compound Name | 3-[[4-[4-[3-[3-(nonylamino)-5-oxocyclohex-3-en-1-yl]phenyl]phenoxy]phenyl]methylamino]-5-phenylcyclohex-2-en-1-one |
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| PubChem CID | 155454740 |
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| Molecular Formula | C46H52N2O3 |
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| Molecular Weight | 680.93 g/mol |
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| Exact Mass | 680.40 |
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| IUPAC Name | 3-[[4-[4-[3-[3-(nonylamino)-5-oxocyclohex-3-en-1-yl]phenyl]phenoxy]phenyl]methylamino]-5-phenylcyclohex-2-en-1-one |
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| SMILES | CCCCCCCCCNC1=CC(=O)CC(c2cccc(-c3ccc(Oc4ccc(CNC5=CC(=O)CC(c6ccccc6)C5)cc4)cc3)c2)C1 |
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| InChI | InChI=1S/C46H52N2O3/c1-2-3-4-5-6-7-11-25-47-41-28-40(30-44(50)31-41)38-16-12-15-37(26-38)36-19-23-46(24-20-36)51-45-21-17-34(18-22-45)33-48-42-27-39(29-43(49)32-42)35-13-9-8-10-14-35/h8-10,12-24,26,31-32,39-40,47-48H,2-7,11,25,27-30,33H2,1H3 |
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| InChIKey | GJBPHSHJDIVGNO-UHFFFAOYSA-N |
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| XLogP | 10.94 |
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| TPSA | 67.43 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 680.93 |
| LogP ≤ 5 | 10.94 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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 3-[[4-[4-[3-[3-(nonylamino)-5-oxocyclohex-3-en-1-yl]phenyl]phenoxy]phenyl]methylamino]-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 3-[[4-[4-[3-[3-(nonylamino)-5-oxocyclohex-3-en-1-yl]phenyl]phenoxy]phenyl]methylamino]-5-phenylcyclohex-2-en-1-one (CID 155454740) is 3-[[4-[4-[3-[3-(nonylamino)-5-oxocyclohex-3-en-1-yl]phenyl]phenoxy]phenyl]methylamino]-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[[4-[4-[3-[3-(nonylamino)-5-oxocyclohex-3-en-1-yl]phenyl]phenoxy]phenyl]methylamino]-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 3-[[4-[4-[3-[3-(nonylamino)-5-oxocyclohex-3-en-1-yl]phenyl]phenoxy]phenyl]methylamino]-5-phenylcyclohex-2-en-1-one is CCCCCCCCCNC1=CC(=O)CC(c2cccc(-c3ccc(Oc4ccc(CNC5=CC(=O)CC(c6ccccc6)C5)cc4)cc3)c2)C1.
What is the InChIKey of 3-[[4-[4-[3-[3-(nonylamino)-5-oxocyclohex-3-en-1-yl]phenyl]phenoxy]phenyl]methylamino]-5-phenylcyclohex-2-en-1-one?
The InChIKey is GJBPHSHJDIVGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52N2O3/c1-2-3-4-5-6-7-11-25-47-41-28-40(30-44(50)31-41)38-16-12-15-37(26-38)36-19-23-46(24-20-36)51-45-21-17-34(18-22-45)33-48-42-27-39(29-43(49)32-42)35-13-9-8-10-14-35/h8-10,12-24,26,31-32,39-40,47-48H,2-7,11,25,27-30,33H2,1H3.
What are the key properties of 3-[[4-[4-[3-[3-(nonylamino)-5-oxocyclohex-3-en-1-yl]phenyl]phenoxy]phenyl]methylamino]-5-phenylcyclohex-2-en-1-one?
3-[[4-[4-[3-[3-(nonylamino)-5-oxocyclohex-3-en-1-yl]phenyl]phenoxy]phenyl]methylamino]-5-phenylcyclohex-2-en-1-one has a molecular weight of 680.93 g/mol, XLogP of 10.94, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[3-[3-(nonylamino)-5-oxocyclohex-3-en-1-yl]phenyl]phenoxy]phenyl]methylamino]-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 155454740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).