BN2
Summary
| Name: | 7-[2,6-DICHLORO-4-({[(2-CHLOROBENZOYL)AMINO]CARBONYL}AMINO)PHENOXY]HEPTANOIC ACID |
| Synonyms: | 7-{2,6-DICHLORO-4-[3-(2-CHLORO-BENZOYL)-UREIDO]-PHENOXY}-HEPTANOIC ACID |
| Formula: | C21 H21 Cl3 N2 O5 |
| Formal charge: | 0 |
| Formula weight: | 487.761 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 7-[2,6-dichloro-4-({[(2-chlorophenyl)carbonyl]carbamoyl}amino)phenoxy]heptanoic acid |
| OpenEye OEToolkits | 1.5.0 | 7-[2,6-dichloro-4-[(2-chlorophenyl)carbonylcarbamoylamino]phenoxy]heptanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | Clc1cc(cc(Cl)c1OCCCCCCC(=O)O)NC(=O)NC(=O)c2ccccc2Cl |
| SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)CCCCCCOc1c(Cl)cc(NC(=O)NC(=O)c2ccccc2Cl)cc1Cl |
| SMILES | CACTVS | 3.341 | OC(=O)CCCCCCOc1c(Cl)cc(NC(=O)NC(=O)c2ccccc2Cl)cc1Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(c(c1)C(=O)NC(=O)Nc2cc(c(c(c2)Cl)OCCCCCCC(=O)O)Cl)Cl |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(c(c1)C(=O)NC(=O)Nc2cc(c(c(c2)Cl)OCCCCCCC(=O)O)Cl)Cl |
| InChI | InChI | 1.03 | InChI=1S/C21H21Cl3N2O5/c22-15-8-5-4-7-14(15)20(29)26-21(30)25-13-11-16(23)19(17(24)12-13)31-10-6-2-1-3-9-18(27)28/h4-5,7-8,11-12H,1-3,6,9-10H2,(H,27,28)(H2,25,26,29,30) |
| InChIKey | InChI | 1.03 | XQTOWNDCHQJXOQ-UHFFFAOYSA-N |
