C163H158N8O26 — CID 159330748
2-[4-(4-acetyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid;2-[4-(5-acetyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid;2-[4-[5-[(E)-but-2-en-2-yl]-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid;tert-butyl 2-[4-(5-ethenyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoate;tert-butyl 2-[4-(6-ethenyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoate;2-[4-(4-ethenyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid;2-[4-(6-ethenyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid;2-[4-[3-oxo-5-[(E)-prop-1-enyl]-1H-isoindol-2-yl]phenyl]propanoic acid (PubChem CID 159330748) has the molecular formula C163H158N8O26 and a molecular weight of 2645.09 g/mol. Its IUPAC name is 2-[4-(4-acetyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid;2-[4-(5-acetyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid;2-[4-[5-[(E)-but-2-en-2-yl]-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid;tert-butyl 2-[4-(5-ethenyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoate;tert-butyl 2-[4-(6-ethenyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoate;2-[4-(4-ethenyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid;2-[4-(6-ethenyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid;2-[4-[3-oxo-5-[(E)-prop-1-enyl]-1H-isoindol-2-yl]phenyl]propanoic acid.
| Compound Name | 2-[4-(4-acetyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid;2-[4-(5-acetyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid;2-[4-[5-[(E)-but-2-en-2-yl]-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid;tert-butyl 2-[4-(5-ethenyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoate;tert-butyl 2-[4-(6-ethenyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoate;2-[4-(4-ethenyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid;2-[4-(6-ethenyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid;2-[4-[3-oxo-5-[(E)-prop-1-enyl]-1H-isoindol-2-yl]phenyl]propanoic acid |
|---|---|
| PubChem CID | 159330748 |
| Molecular Formula | C163H158N8O26 |
| Molecular Weight | 2645.09 g/mol |
| Exact Mass | 2643.13 |
| IUPAC Name | 2-[4-(4-acetyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid;2-[4-(5-acetyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid;2-[4-[5-[(E)-but-2-en-2-yl]-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid;tert-butyl 2-[4-(5-ethenyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoate;tert-butyl 2-[4-(6-ethenyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoate;2-[4-(4-ethenyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid;2-[4-(6-ethenyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid;2-[4-[3-oxo-5-[(E)-prop-1-enyl]-1H-isoindol-2-yl]phenyl]propanoic acid |
| SMILES | C/C=C(\C)c1ccc2c(c1)C(=O)N(c1ccc(C(C)C(=O)O)cc1)C2.C/C=C/c1ccc2c(c1)C(=O)N(c1ccc(C(C)C(=O)O)cc1)C2.C=Cc1ccc2c(c1)C(=O)N(c1ccc(C(C)C(=O)OC(C)(C)C)cc1)C2.C=Cc1ccc2c(c1)CN(c1ccc(C(C)C(=O)O)cc1)C2=O.C=Cc1ccc2c(c1)CN(c1ccc(C(C)C(=O)OC(C)(C)C)cc1)C2=O.C=Cc1cccc2c1C(=O)N(c1ccc(C(C)C(=O)O)cc1)C2.CC(=O)c1ccc2c(c1)C(=O)N(c1ccc(C(C)C(=O)O)cc1)C2.CC(=O)c1cccc2c1C(=O)N(c1ccc(C(C)C(=O)O)cc1)C2 |
| InChI | InChI=1S/2C23H25NO3.C21H21NO3.C20H19NO3.2C19H17NO4.2C19H17NO3/c1-6-16-7-12-20-18(13-16)14-24(21(20)25)19-10-8-17(9-11-19)15(2)22(26)27-23(3,4)5;1-6-16-7-8-18-14-24(21(25)20(18)13-16)19-11-9-17(10-12-19)15(2)22(26)27-23(3,4)5;1-4-13(2)16-5-6-17-12-22(20(23)19(17)11-16)18-9-7-15(8-10-18)14(3)21(24)25;1-3-4-14-5-6-16-12-21(19(22)18(16)11-14)17-9-7-15(8-10-17)13(2)20(23)24;1-11(19(23)24)13-5-7-16(8-6-13)20-10-15-4-3-14(12(2)21)9-17(15)18(20)22;1-11(19(23)24)13-6-8-15(9-7-13)20-10-14-4-3-5-16(12(2)21)17(14)18(20)22;1-3-13-4-9-17-15(10-13)11-20(18(17)21)16-7-5-14(6-8-16)12(2)19(22)23;1-3-13-5-4-6-15-11-20(18(21)17(13)15)16-9-7-14(8-10-16)12(2)19(22)23/h2*6-13,15H,1,14H2,2-5H3;4-11,14H,12H2,1-3H3,(H,24,25);3-11,13H,12H2,1-2H3,(H,23,24);2*3-9,11H,10H2,1-2H3,(H,23,24);2*3-10,12H,1,11H2,2H3,(H,22,23)/b;;13-4+;4-3+;;;; |
| InChIKey | LEYDRFGQDNCPDN-ZRWAOCGMSA-N |
| XLogP | 32.23 |
| TPSA | 473.02 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 197 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2645.09 |
| LogP ≤ 5 | 32.23 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 20 |