7V1
Summary
| Name: | 6-[2-({[4-(furan-2-yl)benzene-1-carbonyl](propan-2-yl)amino}methyl)phenoxy]hexanoic acid |
| Formula: | C27 H31 N O5 |
| Formal charge: | 0 |
| Formula weight: | 449.539 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-[2-({[4-(furan-2-yl)benzene-1-carbonyl](propan-2-yl)amino}methyl)phenoxy]hexanoic acid |
| OpenEye OEToolkits | 2.0.6 | 6-[2-[[[4-(furan-2-yl)phenyl]carbonyl-propan-2-yl-amino]methyl]phenoxy]hexanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c3c(CN(C(C)C)C(c1ccc(cc1)c2ccco2)=O)c(OCCCCCC(=O)O)ccc3 |
| InChI | InChI | 1.03 | InChI=1S/C27H31NO5/c1-20(2)28(27(31)22-15-13-21(14-16-22)24-11-8-18-33-24)19-23-9-5-6-10-25(23)32-17-7-3-4-12-26(29)30/h5-6,8-11,13-16,18,20H,3-4,7,12,17,19H2,1-2H3,(H,29,30) |
| InChIKey | InChI | 1.03 | XNLSXTBQKZPGIP-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)N(Cc1ccccc1OCCCCCC(O)=O)C(=O)c2ccc(cc2)c3occc3 |
| SMILES | CACTVS | 3.385 | CC(C)N(Cc1ccccc1OCCCCCC(O)=O)C(=O)c2ccc(cc2)c3occc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c2ccc(cc2)c3ccco3 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c2ccc(cc2)c3ccco3 |
