About (1E,3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1-[(4-nitrophenyl)methylidene]-4H-naphthalen-2-one
(1E,3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1-[(4-nitrophenyl)methylidene]-4H-naphthalen-2-one (PubChem CID 11546055) has the molecular formula C25H17NO5
and a molecular weight of 411.41 g/mol. Its IUPAC name is (1E,3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1-[(4-nitrophenyl)methylidene]-4H-naphthalen-2-one.
Molecular Properties
| Compound Name | (1E,3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1-[(4-nitrophenyl)methylidene]-4H-naphthalen-2-one |
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| PubChem CID | 11546055 |
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| Molecular Formula | C25H17NO5 |
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| Molecular Weight | 411.41 g/mol |
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| Exact Mass | 411.11 |
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| IUPAC Name | (1E,3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1-[(4-nitrophenyl)methylidene]-4H-naphthalen-2-one |
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| SMILES | O=C1/C(=C/c2ccc3c(c2)OCO3)Cc2ccccc2/C1=C\c1ccc([N+](=O)[O-])cc1 |
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| InChI | InChI=1S/C25H17NO5/c27-25-19(11-17-7-10-23-24(13-17)31-15-30-23)14-18-3-1-2-4-21(18)22(25)12-16-5-8-20(9-6-16)26(28)29/h1-13H,14-15H2/b19-11+,22-12+ |
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| InChIKey | QSGVUYNXDBQICR-AKESQTLWSA-N |
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| XLogP | 5.07 |
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| TPSA | 78.67 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 411.41 |
| LogP ≤ 5 | 5.07 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (1E,3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1-[(4-nitrophenyl)methylidene]-4H-naphthalen-2-one?
The IUPAC name of (1E,3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1-[(4-nitrophenyl)methylidene]-4H-naphthalen-2-one (CID 11546055) is (1E,3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1-[(4-nitrophenyl)methylidene]-4H-naphthalen-2-one.
What is the SMILES notation for (1E,3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1-[(4-nitrophenyl)methylidene]-4H-naphthalen-2-one?
The canonical SMILES for (1E,3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1-[(4-nitrophenyl)methylidene]-4H-naphthalen-2-one is O=C1/C(=C/c2ccc3c(c2)OCO3)Cc2ccccc2/C1=C\c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (1E,3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1-[(4-nitrophenyl)methylidene]-4H-naphthalen-2-one?
The InChIKey is QSGVUYNXDBQICR-AKESQTLWSA-N. The full InChI is InChI=1S/C25H17NO5/c27-25-19(11-17-7-10-23-24(13-17)31-15-30-23)14-18-3-1-2-4-21(18)22(25)12-16-5-8-20(9-6-16)26(28)29/h1-13H,14-15H2/b19-11+,22-12+.
What are the key properties of (1E,3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1-[(4-nitrophenyl)methylidene]-4H-naphthalen-2-one?
(1E,3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1-[(4-nitrophenyl)methylidene]-4H-naphthalen-2-one has a molecular weight of 411.41 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1-[(4-nitrophenyl)methylidene]-4H-naphthalen-2-one is sourced from PubChem (CID 11546055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).