1WZ
Summary
| Name: | 3-(dimethylamino)-5-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoic acid |
| Synonyms: | (E)-3-(dimethylamino)-5-(4-hydroxy-3,5-dimethylstyryl)benzoic acid |
| Formula: | C19 H21 N O3 |
| Formal charge: | 0 |
| Formula weight: | 311.375 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-(dimethylamino)-5-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoic acid |
| OpenEye OEToolkits | 1.7.6 | 3-(dimethylamino)-5-[(E)-2-(3,5-dimethyl-4-oxidanyl-phenyl)ethenyl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1cc(cc(N(C)C)c1)\C=C\c2cc(c(O)c(c2)C)C |
| InChI | InChI | 1.03 | InChI=1S/C19H21NO3/c1-12-7-14(8-13(2)18(12)21)5-6-15-9-16(19(22)23)11-17(10-15)20(3)4/h5-11,21H,1-4H3,(H,22,23)/b6-5+ |
| InChIKey | InChI | 1.03 | BYKHVGHURSEPRX-AATRIKPKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)c1cc(/C=C/c2cc(C)c(O)c(C)c2)cc(c1)C(O)=O |
| SMILES | CACTVS | 3.385 | CN(C)c1cc(C=Cc2cc(C)c(O)c(C)c2)cc(c1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1cc(cc(c1O)C)/C=C/c2cc(cc(c2)N(C)C)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1cc(cc(c1O)C)C=Cc2cc(cc(c2)N(C)C)C(=O)O |
