About 3-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-6-methylpyrano[3,2-c]quinoline-2,5-dione
3-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-6-methylpyrano[3,2-c]quinoline-2,5-dione (PubChem CID 138115729) has the molecular formula C29H20N2O5
and a molecular weight of 476.49 g/mol. Its IUPAC name is 3-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-6-methylpyrano[3,2-c]quinoline-2,5-dione.
Molecular Properties
| Compound Name | 3-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-6-methylpyrano[3,2-c]quinoline-2,5-dione |
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| PubChem CID | 138115729 |
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| Molecular Formula | C29H20N2O5 |
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| Molecular Weight | 476.49 g/mol |
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| Exact Mass | 476.14 |
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| IUPAC Name | 3-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-6-methylpyrano[3,2-c]quinoline-2,5-dione |
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| SMILES | Cn1c(=O)c2cc(/N=C/C(C(=O)c3ccccc3)=C(\O)c3ccccc3)c(=O)oc2c2ccccc21 |
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| InChI | InChI=1S/C29H20N2O5/c1-31-24-15-9-8-14-20(24)27-21(28(31)34)16-23(29(35)36-27)30-17-22(25(32)18-10-4-2-5-11-18)26(33)19-12-6-3-7-13-19/h2-17,32H,1H3/b25-22+,30-17+ |
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| InChIKey | AXIKSVXSOCYLKD-BZNVZJEUSA-N |
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| XLogP | 5.20 |
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| TPSA | 101.87 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 476.49 |
| LogP ≤ 5 | 5.20 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-6-methylpyrano[3,2-c]quinoline-2,5-dione?
The IUPAC name of 3-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-6-methylpyrano[3,2-c]quinoline-2,5-dione (CID 138115729) is 3-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-6-methylpyrano[3,2-c]quinoline-2,5-dione.
What is the SMILES notation for 3-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-6-methylpyrano[3,2-c]quinoline-2,5-dione?
The canonical SMILES for 3-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-6-methylpyrano[3,2-c]quinoline-2,5-dione is Cn1c(=O)c2cc(/N=C/C(C(=O)c3ccccc3)=C(\O)c3ccccc3)c(=O)oc2c2ccccc21.
What is the InChIKey of 3-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-6-methylpyrano[3,2-c]quinoline-2,5-dione?
The InChIKey is AXIKSVXSOCYLKD-BZNVZJEUSA-N. The full InChI is InChI=1S/C29H20N2O5/c1-31-24-15-9-8-14-20(24)27-21(28(31)34)16-23(29(35)36-27)30-17-22(25(32)18-10-4-2-5-11-18)26(33)19-12-6-3-7-13-19/h2-17,32H,1H3/b25-22+,30-17+.
What are the key properties of 3-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-6-methylpyrano[3,2-c]quinoline-2,5-dione?
3-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-6-methylpyrano[3,2-c]quinoline-2,5-dione has a molecular weight of 476.49 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-6-methylpyrano[3,2-c]quinoline-2,5-dione is sourced from PubChem (CID 138115729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).