YHN
Summary
| Name: | 3-(3,5-dimethylphenyl)-2,1-benzoxazole-5-carboxylic 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 | 3-(3,5-dimethylphenyl)-2,1-benzoxazole-5-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | 3-(3,5-dimethylphenyl)-2,1-benzoxazole-5-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1cc2c(onc2cc1)c1cc(C)cc(C)c1 |
| InChI | InChI | 1.06 | InChI=1S/C16H13NO3/c1-9-5-10(2)7-12(6-9)15-13-8-11(16(18)19)3-4-14(13)17-20-15/h3-8H,1-2H3,(H,18,19) |
| InChIKey | InChI | 1.06 | QBHYQWOHSDLSMR-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(C)cc(c1)c2onc3ccc(cc23)C(O)=O |
| SMILES | CACTVS | 3.385 | Cc1cc(C)cc(c1)c2onc3ccc(cc23)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(cc(c1)c2c3cc(ccc3no2)C(=O)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(cc(c1)c2c3cc(ccc3no2)C(=O)O)C |
