About [4-(1,3-dioxo-5-phenoxybenzo[de]isoquinolin-2-yl)phenyl] cyclopenta-1,3-diene-1-carboxylate
[4-(1,3-dioxo-5-phenoxybenzo[de]isoquinolin-2-yl)phenyl] cyclopenta-1,3-diene-1-carboxylate (PubChem CID 89262729) has the molecular formula C30H19NO5
and a molecular weight of 473.48 g/mol. Its IUPAC name is [4-(1,3-dioxo-5-phenoxybenzo[de]isoquinolin-2-yl)phenyl] cyclopenta-1,3-diene-1-carboxylate.
Molecular Properties
| Compound Name | [4-(1,3-dioxo-5-phenoxybenzo[de]isoquinolin-2-yl)phenyl] cyclopenta-1,3-diene-1-carboxylate |
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| PubChem CID | 89262729 |
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| Molecular Formula | C30H19NO5 |
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| Molecular Weight | 473.48 g/mol |
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| Exact Mass | 473.13 |
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| IUPAC Name | [4-(1,3-dioxo-5-phenoxybenzo[de]isoquinolin-2-yl)phenyl] cyclopenta-1,3-diene-1-carboxylate |
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| SMILES | O=C(Oc1ccc(N2C(=O)c3cccc4cc(Oc5ccccc5)cc(c34)C2=O)cc1)C1=CC=CC1 |
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| InChI | InChI=1S/C30H19NO5/c32-28-25-12-6-9-20-17-24(35-22-10-2-1-3-11-22)18-26(27(20)25)29(33)31(28)21-13-15-23(16-14-21)36-30(34)19-7-4-5-8-19/h1-7,9-18H,8H2 |
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| InChIKey | DCCDYVRBTFCXAH-UHFFFAOYSA-N |
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| XLogP | 6.22 |
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| TPSA | 72.91 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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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 | 473.48 |
| LogP ≤ 5 | 6.22 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-(1,3-dioxo-5-phenoxybenzo[de]isoquinolin-2-yl)phenyl] cyclopenta-1,3-diene-1-carboxylate?
The IUPAC name of [4-(1,3-dioxo-5-phenoxybenzo[de]isoquinolin-2-yl)phenyl] cyclopenta-1,3-diene-1-carboxylate (CID 89262729) is [4-(1,3-dioxo-5-phenoxybenzo[de]isoquinolin-2-yl)phenyl] cyclopenta-1,3-diene-1-carboxylate.
What is the SMILES notation for [4-(1,3-dioxo-5-phenoxybenzo[de]isoquinolin-2-yl)phenyl] cyclopenta-1,3-diene-1-carboxylate?
The canonical SMILES for [4-(1,3-dioxo-5-phenoxybenzo[de]isoquinolin-2-yl)phenyl] cyclopenta-1,3-diene-1-carboxylate is O=C(Oc1ccc(N2C(=O)c3cccc4cc(Oc5ccccc5)cc(c34)C2=O)cc1)C1=CC=CC1.
What is the InChIKey of [4-(1,3-dioxo-5-phenoxybenzo[de]isoquinolin-2-yl)phenyl] cyclopenta-1,3-diene-1-carboxylate?
The InChIKey is DCCDYVRBTFCXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19NO5/c32-28-25-12-6-9-20-17-24(35-22-10-2-1-3-11-22)18-26(27(20)25)29(33)31(28)21-13-15-23(16-14-21)36-30(34)19-7-4-5-8-19/h1-7,9-18H,8H2.
What are the key properties of [4-(1,3-dioxo-5-phenoxybenzo[de]isoquinolin-2-yl)phenyl] cyclopenta-1,3-diene-1-carboxylate?
[4-(1,3-dioxo-5-phenoxybenzo[de]isoquinolin-2-yl)phenyl] cyclopenta-1,3-diene-1-carboxylate has a molecular weight of 473.48 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dioxo-5-phenoxybenzo[de]isoquinolin-2-yl)phenyl] cyclopenta-1,3-diene-1-carboxylate is sourced from PubChem (CID 89262729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).