C152H146BrCl5F6N16O15 — CID 161266464
5-[(E)-1-[4-[3-(2-bromoethoxy)propoxy]phenyl]-2-(4-chloro-2-fluorophenyl)but-1-enyl]-1H-indazole;2-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]acetic acid;2-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]ethanol;4-[[3-[4-[2-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]ethyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;hydrochloride (PubChem CID 161266464) has the molecular formula C152H146BrCl5F6N16O15 and a molecular weight of 2808.09 g/mol. Its IUPAC name is 5-[(E)-1-[4-[3-(2-bromoethoxy)propoxy]phenyl]-2-(4-chloro-2-fluorophenyl)but-1-enyl]-1H-indazole;2-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]acetic acid;2-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]ethanol;4-[[3-[4-[2-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]ethyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;hydrochloride.
| Compound Name | 5-[(E)-1-[4-[3-(2-bromoethoxy)propoxy]phenyl]-2-(4-chloro-2-fluorophenyl)but-1-enyl]-1H-indazole;2-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]acetic acid;2-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]ethanol;4-[[3-[4-[2-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]ethyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;hydrochloride |
|---|---|
| PubChem CID | 161266464 |
| Molecular Formula | C152H146BrCl5F6N16O15 |
| Molecular Weight | 2808.09 g/mol |
| Exact Mass | 2802.87 |
| IUPAC Name | 5-[(E)-1-[4-[3-(2-bromoethoxy)propoxy]phenyl]-2-(4-chloro-2-fluorophenyl)but-1-enyl]-1H-indazole;2-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]acetic acid;2-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]ethanol;4-[[3-[4-[2-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]ethyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;hydrochloride |
| SMILES | CC/C(=C(/c1ccc(OCCCOCC(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(Cl)cc1F.CC/C(=C(/c1ccc(OCCCOCCBr)cc1)c1ccc2[nH]ncc2c1)c1ccc(Cl)cc1F.CC/C(=C(/c1ccc(OCCCOCCN2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1)c1ccc2[nH]ncc2c1)c1ccc(Cl)cc1F.CC/C(=C(/c1ccc(OCCCOCCO)cc1)c1ccc2[nH]ncc2c1)c1ccc(Cl)cc1F.Cl.O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCNCC1 |
| InChI | InChI=1S/C48H45ClF2N6O4.C28H27BrClFN2O2.C28H26ClFN2O4.C28H28ClFN2O3.C20H19FN4O2.ClH/c1-2-37(38-15-12-35(49)29-43(38)51)46(33-11-17-44-34(28-33)30-52-53-44)32-9-13-36(14-10-32)61-24-5-23-60-25-22-56-18-20-57(21-19-56)48(59)41-26-31(8-16-42(41)50)27-45-39-6-3-4-7-40(39)47(58)55-54-45;1-2-24(25-10-7-22(30)17-26(25)31)28(20-6-11-27-21(16-20)18-32-33-27)19-4-8-23(9-5-19)35-14-3-13-34-15-12-29;1-2-23(24-10-7-21(29)15-25(24)30)28(19-6-11-26-20(14-19)16-31-32-26)18-4-8-22(9-5-18)36-13-3-12-35-17-27(33)34;1-2-24(25-10-7-22(29)17-26(25)30)28(20-6-11-27-21(16-20)18-31-32-27)19-4-8-23(9-5-19)35-14-3-13-34-15-12-33;21-17-6-5-13(11-16(17)20(27)25-9-7-22-8-10-25)12-18-14-3-1-2-4-15(14)19(26)24-23-18;/h3-4,6-17,26,28-30H,2,5,18-25,27H2,1H3,(H,52,53)(H,55,58);4-11,16-18H,2-3,12-15H2,1H3,(H,32,33);4-11,14-16H,2-3,12-13,17H2,1H3,(H,31,32)(H,33,34);4-11,16-18,33H,2-3,12-15H2,1H3,(H,31,32);1-6,11,22H,7-10,12H2,(H,24,26);1H/b46-37+;28-24+;28-23+;28-24+;; |
| InChIKey | GUEUTQMKMJEIGK-GUQSBVMBSA-N |
| XLogP | 32.06 |
| TPSA | 393.48 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 51 |
| Heavy Atoms | 195 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2808.09 |
| LogP ≤ 5 | 32.06 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 22 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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