N75
Summary
| Name: | 3-[(3-chlorophenyl)ethynyl]-2-{4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl}-6-hydroxy-1-benzofuran-5-carboxylic acid |
| Formula: | C28 H20 Cl N O6 |
| Formal charge: | 0 |
| Formula weight: | 501.915 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-[(3-chlorophenyl)ethynyl]-2-{4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl}-6-hydroxy-1-benzofuran-5-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | 3-[2-(3-chlorophenyl)ethynyl]-2-[4-[2-(cyclopropylamino)-2-oxidanylidene-ethoxy]phenyl]-6-oxidanyl-1-benzofuran-5-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c5cc2c(oc(c2C#Cc1cccc(Cl)c1)c4ccc(OCC(=O)NC3CC3)cc4)cc5O |
| InChI | InChI | 1.03 | InChI=1S/C28H20ClNO6/c29-18-3-1-2-16(12-18)4-11-21-22-13-23(28(33)34)24(31)14-25(22)36-27(21)17-5-9-20(10-6-17)35-15-26(32)30-19-7-8-19/h1-3,5-6,9-10,12-14,19,31H,7-8,15H2,(H,30,32)(H,33,34) |
| InChIKey | InChI | 1.03 | IIURSEJMCKFEQG-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | OC(=O)c1cc2c(oc(c3ccc(OCC(=O)NC4CC4)cc3)c2C#Cc5cccc(Cl)c5)cc1O |
| SMILES | CACTVS | 3.370 | OC(=O)c1cc2c(oc(c3ccc(OCC(=O)NC4CC4)cc3)c2C#Cc5cccc(Cl)c5)cc1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)Cl)C#Cc2c3cc(c(cc3oc2c4ccc(cc4)OCC(=O)NC5CC5)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)Cl)C#Cc2c3cc(c(cc3oc2c4ccc(cc4)OCC(=O)NC5CC5)O)C(=O)O |
