871
Summary
| Name: | 2-(5-Hydroxy-4-(isoindoline-2-carbonyl)-2-isopropylphenyl)acetonitrile |
| Synonyms: | [4-(1,3-dihydro-2H-isoindole-2-carbonyl)-5-hydroxy-2-(propan-2-yl)phenyl]acetonitrile |
| Formula: | C20 H20 N2 O2 |
| Formal charge: | 0 |
| Formula weight: | 320.385 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [4-(1,3-dihydro-2H-isoindole-2-carbonyl)-5-hydroxy-2-(propan-2-yl)phenyl]acetonitrile |
| OpenEye OEToolkits | 2.0.6 | 2-[4-(1,3-dihydroisoindol-2-ylcarbonyl)-5-oxidanyl-2-propan-2-yl-phenyl]ethanenitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c13ccccc1CN(C(c2cc(C(C)C)c(CC#N)cc2O)=O)C3 |
| InChI | InChI | 1.03 | InChI=1S/C20H20N2O2/c1-13(2)17-10-18(19(23)9-14(17)7-8-21)20(24)22-11-15-5-3-4-6-16(15)12-22/h3-6,9-10,13,23H,7,11-12H2,1-2H3 |
| InChIKey | InChI | 1.03 | BZEHHGZKLNMDRW-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)c1cc(c(O)cc1CC#N)C(=O)N2Cc3ccccc3C2 |
| SMILES | CACTVS | 3.385 | CC(C)c1cc(c(O)cc1CC#N)C(=O)N2Cc3ccccc3C2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)c1cc(c(cc1CC#N)O)C(=O)N2Cc3ccccc3C2 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)c1cc(c(cc1CC#N)O)C(=O)N2Cc3ccccc3C2 |
