About (3-oxobenzo[f]chromen-1-yl)methyl 4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
(3-oxobenzo[f]chromen-1-yl)methyl 4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 5029066) has the molecular formula C35H24N2O6
and a molecular weight of 568.59 g/mol. Its IUPAC name is (3-oxobenzo[f]chromen-1-yl)methyl 4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate.
Molecular Properties
| Compound Name | (3-oxobenzo[f]chromen-1-yl)methyl 4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate |
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| PubChem CID | 5029066 |
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| Molecular Formula | C35H24N2O6 |
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| Molecular Weight | 568.59 g/mol |
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| Exact Mass | 568.16 |
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| IUPAC Name | (3-oxobenzo[f]chromen-1-yl)methyl 4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate |
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| SMILES | O=C(OCc1cc(=O)oc2ccc3ccccc3c12)c1c2c(nc3ccccc13)C(=Cc1cccc([N+](=O)[O-])c1)CCC2 |
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| InChI | InChI=1S/C35H24N2O6/c38-31-19-24(32-26-11-2-1-8-22(26)15-16-30(32)43-31)20-42-35(39)33-27-12-3-4-14-29(27)36-34-23(9-6-13-28(33)34)17-21-7-5-10-25(18-21)37(40)41/h1-5,7-8,10-12,14-19H,6,9,13,20H2 |
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| InChIKey | VZPPHCMCJZDWCC-UHFFFAOYSA-N |
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| XLogP | 7.64 |
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| TPSA | 112.54 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 568.59 |
| LogP ≤ 5 | 7.64 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-oxobenzo[f]chromen-1-yl)methyl 4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?
The IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate (CID 5029066) is (3-oxobenzo[f]chromen-1-yl)methyl 4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate.
What is the SMILES notation for (3-oxobenzo[f]chromen-1-yl)methyl 4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?
The canonical SMILES for (3-oxobenzo[f]chromen-1-yl)methyl 4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is O=C(OCc1cc(=O)oc2ccc3ccccc3c12)c1c2c(nc3ccccc13)C(=Cc1cccc([N+](=O)[O-])c1)CCC2.
What is the InChIKey of (3-oxobenzo[f]chromen-1-yl)methyl 4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?
The InChIKey is VZPPHCMCJZDWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24N2O6/c38-31-19-24(32-26-11-2-1-8-22(26)15-16-30(32)43-31)20-42-35(39)33-27-12-3-4-14-29(27)36-34-23(9-6-13-28(33)34)17-21-7-5-10-25(18-21)37(40)41/h1-5,7-8,10-12,14-19H,6,9,13,20H2.
What are the key properties of (3-oxobenzo[f]chromen-1-yl)methyl 4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?
(3-oxobenzo[f]chromen-1-yl)methyl 4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 568.59 g/mol, XLogP of 7.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxobenzo[f]chromen-1-yl)methyl 4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 5029066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).