4CU
Summary
| Name: | (~{E})-3-[4-oxidanyl-3-(5-prop-2-enyl-2-propoxy-phenyl)phenyl]prop-2-enoic acid |
| Formula: | C21 H22 O4 |
| Formal charge: | 0 |
| Formula weight: | 338.397 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (~{E})-3-[4-oxidanyl-3-(5-prop-2-enyl-2-propoxy-phenyl)phenyl]prop-2-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C21H22O4/c1-3-5-15-7-10-20(25-12-4-2)18(14-15)17-13-16(6-9-19(17)22)8-11-21(23)24/h3,6-11,13-14,22H,1,4-5,12H2,2H3,(H,23,24)/b11-8+ |
| InChIKey | InChI | 1.03 | UZQZYUBWKWMBDW-DHZHZOJOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCOc1ccc(CC=C)cc1c2cc(\C=C\C(O)=O)ccc2O |
| SMILES | CACTVS | 3.385 | CCCOc1ccc(CC=C)cc1c2cc(C=CC(O)=O)ccc2O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCCOc1ccc(cc1c2cc(ccc2O)/C=C/C(=O)O)CC=C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCCOc1ccc(cc1c2cc(ccc2O)C=CC(=O)O)CC=C |
