NJ8
Summary
| Name: | 3-chloro-4-(2-hydroxy-4-propylphenoxy)benzonitrile |
| Formula: | C16 H14 Cl N O2 |
| Formal charge: | 0 |
| Formula weight: | 287.741 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-chloro-4-(2-hydroxy-4-propylphenoxy)benzonitrile |
| OpenEye OEToolkits | 1.7.0 | 3-chloro-4-(2-hydroxy-4-propyl-phenoxy)benzenecarbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc2cc(C#N)ccc2Oc1ccc(cc1O)CCC |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCc1ccc(Oc2ccc(cc2Cl)C#N)c(O)c1 |
| SMILES | CACTVS | 3.370 | CCCc1ccc(Oc2ccc(cc2Cl)C#N)c(O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCCc1ccc(c(c1)O)Oc2ccc(cc2Cl)C#N |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCCc1ccc(c(c1)O)Oc2ccc(cc2Cl)C#N |
| InChI | InChI | 1.03 | InChI=1S/C16H14ClNO2/c1-2-3-11-4-7-16(14(19)9-11)20-15-6-5-12(10-18)8-13(15)17/h4-9,19H,2-3H2,1H3 |
| InChIKey | InChI | 1.03 | KUCPXASBGVCWFQ-UHFFFAOYSA-N |
