3U8
Summary
| Name: | 4-{2-chloro-4-[3-(1H-imidazol-2-yl)propanoyl]phenoxy}butanoic acid |
| Formula: | C16 H17 Cl N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 336.77 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-{2-chloro-4-[3-(1H-imidazol-2-yl)propanoyl]phenoxy}butanoic acid |
| OpenEye OEToolkits | 1.7.6 | 4-[2-chloranyl-4-[3-(1H-imidazol-2-yl)propanoyl]phenoxy]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(c1ccc(OCCCC(=O)O)c(Cl)c1)CCc2nccn2 |
| InChI | InChI | 1.03 | InChI=1S/C16H17ClN2O4/c17-12-10-11(13(20)4-6-15-18-7-8-19-15)3-5-14(12)23-9-1-2-16(21)22/h3,5,7-8,10H,1-2,4,6,9H2,(H,18,19)(H,21,22) |
| InChIKey | InChI | 1.03 | YQQKFBDTNKJUPT-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CCCOc1ccc(cc1Cl)C(=O)CCc2[nH]ccn2 |
| SMILES | CACTVS | 3.385 | OC(=O)CCCOc1ccc(cc1Cl)C(=O)CCc2[nH]ccn2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(c(cc1C(=O)CCc2[nH]ccn2)Cl)OCCCC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(c(cc1C(=O)CCc2[nH]ccn2)Cl)OCCCC(=O)O |
