About 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-methyl-3H-isoindol-1-one;1-hydroxypyrrolidine-2-carboxylic acid;methanol
2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-methyl-3H-isoindol-1-one;1-hydroxypyrrolidine-2-carboxylic acid;methanol (PubChem CID 144518865) has the molecular formula C22H26ClFN2O7
and a molecular weight of 484.91 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-methyl-3H-isoindol-1-one;1-hydroxypyrrolidine-2-carboxylic acid;methanol.
Molecular Properties
| Compound Name | 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-methyl-3H-isoindol-1-one;1-hydroxypyrrolidine-2-carboxylic acid;methanol |
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| PubChem CID | 144518865 |
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| Molecular Formula | C22H26ClFN2O7 |
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| Molecular Weight | 484.91 g/mol |
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| Exact Mass | 484.14 |
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| IUPAC Name | 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-methyl-3H-isoindol-1-one;1-hydroxypyrrolidine-2-carboxylic acid;methanol |
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| SMILES | CO.Cc1cc(O)c(O)c2c1CN(Cc1ccc(F)c(Cl)c1)C2=O.O=C(O)C1CCCN1O |
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| InChI | InChI=1S/C16H13ClFNO3.C5H9NO3.CH4O/c1-8-4-13(20)15(21)14-10(8)7-19(16(14)22)6-9-2-3-12(18)11(17)5-9;7-5(8)4-2-1-3-6(4)9;1-2/h2-5,20-21H,6-7H2,1H3;4,9H,1-3H2,(H,7,8);2H,1H3 |
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| InChIKey | ZWESESXCOKKDKJ-UHFFFAOYSA-N |
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| XLogP | 2.89 |
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| TPSA | 141.77 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 484.91 |
| LogP ≤ 5 | 2.89 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-methyl-3H-isoindol-1-one;1-hydroxypyrrolidine-2-carboxylic acid;methanol?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-methyl-3H-isoindol-1-one;1-hydroxypyrrolidine-2-carboxylic acid;methanol (CID 144518865) is 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-methyl-3H-isoindol-1-one;1-hydroxypyrrolidine-2-carboxylic acid;methanol.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-methyl-3H-isoindol-1-one;1-hydroxypyrrolidine-2-carboxylic acid;methanol?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-methyl-3H-isoindol-1-one;1-hydroxypyrrolidine-2-carboxylic acid;methanol is CO.Cc1cc(O)c(O)c2c1CN(Cc1ccc(F)c(Cl)c1)C2=O.O=C(O)C1CCCN1O.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-methyl-3H-isoindol-1-one;1-hydroxypyrrolidine-2-carboxylic acid;methanol?
The InChIKey is ZWESESXCOKKDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO3.C5H9NO3.CH4O/c1-8-4-13(20)15(21)14-10(8)7-19(16(14)22)6-9-2-3-12(18)11(17)5-9;7-5(8)4-2-1-3-6(4)9;1-2/h2-5,20-21H,6-7H2,1H3;4,9H,1-3H2,(H,7,8);2H,1H3.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-methyl-3H-isoindol-1-one;1-hydroxypyrrolidine-2-carboxylic acid;methanol?
2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-methyl-3H-isoindol-1-one;1-hydroxypyrrolidine-2-carboxylic acid;methanol has a molecular weight of 484.91 g/mol, XLogP of 2.89, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-methyl-3H-isoindol-1-one;1-hydroxypyrrolidine-2-carboxylic acid;methanol is sourced from PubChem (CID 144518865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).