About 7-ethoxy-9-(hydroxymethyl)-9H-fluorene-2-carboxylic acid;(9Z)-9-(hydroxymethylidene)-7-methoxyfluorene-2-carboxylic acid
7-ethoxy-9-(hydroxymethyl)-9H-fluorene-2-carboxylic acid;(9Z)-9-(hydroxymethylidene)-7-methoxyfluorene-2-carboxylic acid (PubChem CID 163301271) has the molecular formula C33H28O8
and a molecular weight of 552.58 g/mol. Its IUPAC name is 7-ethoxy-9-(hydroxymethyl)-9H-fluorene-2-carboxylic acid;(9Z)-9-(hydroxymethylidene)-7-methoxyfluorene-2-carboxylic acid.
Molecular Properties
| Compound Name | 7-ethoxy-9-(hydroxymethyl)-9H-fluorene-2-carboxylic acid;(9Z)-9-(hydroxymethylidene)-7-methoxyfluorene-2-carboxylic acid |
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| PubChem CID | 163301271 |
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| Molecular Formula | C33H28O8 |
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| Molecular Weight | 552.58 g/mol |
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| Exact Mass | 552.18 |
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| IUPAC Name | 7-ethoxy-9-(hydroxymethyl)-9H-fluorene-2-carboxylic acid;(9Z)-9-(hydroxymethylidene)-7-methoxyfluorene-2-carboxylic acid |
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| SMILES | CCOc1ccc2c(c1)C(CO)c1cc(C(=O)O)ccc1-2.COc1ccc2c(c1)/C(=C\O)c1cc(C(=O)O)ccc1-2 |
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| InChI | InChI=1S/C17H16O4.C16H12O4/c1-2-21-11-4-6-13-12-5-3-10(17(19)20)7-14(12)16(9-18)15(13)8-11;1-20-10-3-5-12-11-4-2-9(16(18)19)6-13(11)15(8-17)14(12)7-10/h3-8,16,18H,2,9H2,1H3,(H,19,20);2-8,17H,1H3,(H,18,19)/b;15-8- |
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| InChIKey | BIJDTQFNRJYPTD-JUYHGNPKSA-N |
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| XLogP | 6.21 |
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| TPSA | 133.52 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 552.58 |
| LogP ≤ 5 | 6.21 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 7-ethoxy-9-(hydroxymethyl)-9H-fluorene-2-carboxylic acid;(9Z)-9-(hydroxymethylidene)-7-methoxyfluorene-2-carboxylic acid?
The IUPAC name of 7-ethoxy-9-(hydroxymethyl)-9H-fluorene-2-carboxylic acid;(9Z)-9-(hydroxymethylidene)-7-methoxyfluorene-2-carboxylic acid (CID 163301271) is 7-ethoxy-9-(hydroxymethyl)-9H-fluorene-2-carboxylic acid;(9Z)-9-(hydroxymethylidene)-7-methoxyfluorene-2-carboxylic acid.
What is the SMILES notation for 7-ethoxy-9-(hydroxymethyl)-9H-fluorene-2-carboxylic acid;(9Z)-9-(hydroxymethylidene)-7-methoxyfluorene-2-carboxylic acid?
The canonical SMILES for 7-ethoxy-9-(hydroxymethyl)-9H-fluorene-2-carboxylic acid;(9Z)-9-(hydroxymethylidene)-7-methoxyfluorene-2-carboxylic acid is CCOc1ccc2c(c1)C(CO)c1cc(C(=O)O)ccc1-2.COc1ccc2c(c1)/C(=C\O)c1cc(C(=O)O)ccc1-2.
What is the InChIKey of 7-ethoxy-9-(hydroxymethyl)-9H-fluorene-2-carboxylic acid;(9Z)-9-(hydroxymethylidene)-7-methoxyfluorene-2-carboxylic acid?
The InChIKey is BIJDTQFNRJYPTD-JUYHGNPKSA-N. The full InChI is InChI=1S/C17H16O4.C16H12O4/c1-2-21-11-4-6-13-12-5-3-10(17(19)20)7-14(12)16(9-18)15(13)8-11;1-20-10-3-5-12-11-4-2-9(16(18)19)6-13(11)15(8-17)14(12)7-10/h3-8,16,18H,2,9H2,1H3,(H,19,20);2-8,17H,1H3,(H,18,19)/b;15-8-.
What are the key properties of 7-ethoxy-9-(hydroxymethyl)-9H-fluorene-2-carboxylic acid;(9Z)-9-(hydroxymethylidene)-7-methoxyfluorene-2-carboxylic acid?
7-ethoxy-9-(hydroxymethyl)-9H-fluorene-2-carboxylic acid;(9Z)-9-(hydroxymethylidene)-7-methoxyfluorene-2-carboxylic acid has a molecular weight of 552.58 g/mol, XLogP of 6.21, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-9-(hydroxymethyl)-9H-fluorene-2-carboxylic acid;(9Z)-9-(hydroxymethylidene)-7-methoxyfluorene-2-carboxylic acid is sourced from PubChem (CID 163301271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).