About 11-[2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoyl]oxyundecyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
11-[2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoyl]oxyundecyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 102273976) has the molecular formula C39H40Cl2O7
and a molecular weight of 691.65 g/mol. Its IUPAC name is 11-[2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoyl]oxyundecyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
Molecular Properties
| Compound Name | 11-[2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoyl]oxyundecyl bicyclo[2.2.1]hept-5-ene-2-carboxylate |
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| PubChem CID | 102273976 |
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| Molecular Formula | C39H40Cl2O7 |
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| Molecular Weight | 691.65 g/mol |
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| Exact Mass | 690.22 |
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| IUPAC Name | 11-[2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoyl]oxyundecyl bicyclo[2.2.1]hept-5-ene-2-carboxylate |
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| SMILES | O=C(OCCCCCCCCCCCOC(=O)C1CC2C=CC1C2)c1ccccc1-c1c2cc(Cl)c(=O)cc-2oc2cc(O)c(Cl)cc12 |
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| InChI | InChI=1S/C39H40Cl2O7/c40-31-20-29-35(22-33(31)42)48-36-23-34(43)32(41)21-30(36)37(29)26-12-8-9-13-27(26)38(44)46-16-10-6-4-2-1-3-5-7-11-17-47-39(45)28-19-24-14-15-25(28)18-24/h8-9,12-15,20-25,28,42H,1-7,10-11,16-19H2 |
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| InChIKey | JEDGFFZFTQPFKZ-UHFFFAOYSA-N |
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| XLogP | 10.00 |
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| TPSA | 103.04 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 691.65 |
| LogP ≤ 5 | 10.00 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 11-[2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoyl]oxyundecyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 11-[2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoyl]oxyundecyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 102273976) is 11-[2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoyl]oxyundecyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 11-[2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoyl]oxyundecyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 11-[2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoyl]oxyundecyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(OCCCCCCCCCCCOC(=O)C1CC2C=CC1C2)c1ccccc1-c1c2cc(Cl)c(=O)cc-2oc2cc(O)c(Cl)cc12.
What is the InChIKey of 11-[2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoyl]oxyundecyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is JEDGFFZFTQPFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40Cl2O7/c40-31-20-29-35(22-33(31)42)48-36-23-34(43)32(41)21-30(36)37(29)26-12-8-9-13-27(26)38(44)46-16-10-6-4-2-1-3-5-7-11-17-47-39(45)28-19-24-14-15-25(28)18-24/h8-9,12-15,20-25,28,42H,1-7,10-11,16-19H2.
What are the key properties of 11-[2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoyl]oxyundecyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
11-[2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoyl]oxyundecyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 691.65 g/mol, XLogP of 10.00, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoyl]oxyundecyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 102273976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).