About 2-[[3-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]phenazin-2-yl]iminomethyl]-6-prop-2-enylphenol
2-[[3-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]phenazin-2-yl]iminomethyl]-6-prop-2-enylphenol (PubChem CID 136732185) has the molecular formula C32H26N4O2
and a molecular weight of 498.59 g/mol. Its IUPAC name is 2-[[3-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]phenazin-2-yl]iminomethyl]-6-prop-2-enylphenol.
Molecular Properties
| Compound Name | 2-[[3-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]phenazin-2-yl]iminomethyl]-6-prop-2-enylphenol |
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| PubChem CID | 136732185 |
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| Molecular Formula | C32H26N4O2 |
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| Molecular Weight | 498.59 g/mol |
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| Exact Mass | 498.21 |
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| IUPAC Name | 2-[[3-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]phenazin-2-yl]iminomethyl]-6-prop-2-enylphenol |
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| SMILES | C=CCc1cccc(/C=N/c2cc3nc4ccccc4nc3cc2/N=C/c2cccc(CC=C)c2O)c1O |
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| InChI | InChI=1S/C32H26N4O2/c1-3-9-21-11-7-13-23(31(21)37)19-33-27-17-29-30(36-26-16-6-5-15-25(26)35-29)18-28(27)34-20-24-14-8-12-22(10-4-2)32(24)38/h3-8,11-20,37-38H,1-2,9-10H2/b33-19+,34-20+ |
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| InChIKey | HQFRBSUQTLKJJP-ZXHXELASSA-N |
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| XLogP | 7.15 |
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| TPSA | 90.96 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 498.59 |
| LogP ≤ 5 | 7.15 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[3-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]phenazin-2-yl]iminomethyl]-6-prop-2-enylphenol?
The IUPAC name of 2-[[3-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]phenazin-2-yl]iminomethyl]-6-prop-2-enylphenol (CID 136732185) is 2-[[3-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]phenazin-2-yl]iminomethyl]-6-prop-2-enylphenol.
What is the SMILES notation for 2-[[3-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]phenazin-2-yl]iminomethyl]-6-prop-2-enylphenol?
The canonical SMILES for 2-[[3-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]phenazin-2-yl]iminomethyl]-6-prop-2-enylphenol is C=CCc1cccc(/C=N/c2cc3nc4ccccc4nc3cc2/N=C/c2cccc(CC=C)c2O)c1O.
What is the InChIKey of 2-[[3-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]phenazin-2-yl]iminomethyl]-6-prop-2-enylphenol?
The InChIKey is HQFRBSUQTLKJJP-ZXHXELASSA-N. The full InChI is InChI=1S/C32H26N4O2/c1-3-9-21-11-7-13-23(31(21)37)19-33-27-17-29-30(36-26-16-6-5-15-25(26)35-29)18-28(27)34-20-24-14-8-12-22(10-4-2)32(24)38/h3-8,11-20,37-38H,1-2,9-10H2/b33-19+,34-20+.
What are the key properties of 2-[[3-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]phenazin-2-yl]iminomethyl]-6-prop-2-enylphenol?
2-[[3-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]phenazin-2-yl]iminomethyl]-6-prop-2-enylphenol has a molecular weight of 498.59 g/mol, XLogP of 7.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]phenazin-2-yl]iminomethyl]-6-prop-2-enylphenol is sourced from PubChem (CID 136732185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).