KFS
Summary
| Name: | [4-(4-cyano-3-methylphenoxy)phenyl]acetic acid |
| Formula: | C16 H13 N O3 |
| Formal charge: | 0 |
| Formula weight: | 267.279 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [4-(4-cyano-3-methylphenoxy)phenyl]acetic acid |
| OpenEye OEToolkits | 2.0.6 | 2-[4-(4-cyano-3-methyl-phenoxy)phenyl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c2c(Oc1cc(c(cc1)C#N)C)ccc(CC(O)=O)c2 |
| InChI | InChI | 1.03 | InChI=1S/C16H13NO3/c1-11-8-15(7-4-13(11)10-17)20-14-5-2-12(3-6-14)9-16(18)19/h2-8H,9H2,1H3,(H,18,19) |
| InChIKey | InChI | 1.03 | VDBBDYPELPDNGF-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(Oc2ccc(CC(O)=O)cc2)ccc1C#N |
| SMILES | CACTVS | 3.385 | Cc1cc(Oc2ccc(CC(O)=O)cc2)ccc1C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)O |
