C214H250F3LiN8O31S — CID 158187928
lithium;bis(4-hydroxyphenyl)methanone;carbanide;4-(dimethoxymethyl)piperidine;4-[(E)-1-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-2-phenylbut-1-enyl]phenol;[4-[(E)-1-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate;[4-(4-hydroxybenzoyl)phenyl] 2,2-dimethylpropanoate;[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate;1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidine-4-carbaldehyde;methane;oxolane;(3S)-3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;[4-[(Z)-2-phenyl-1-[4-(trifluoromethylsulfonyloxy)phenyl]but-1-enyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 158187928) has the molecular formula C214H250F3LiN8O31S and a molecular weight of 3526.38 g/mol. Its IUPAC name is lithium;bis(4-hydroxyphenyl)methanone;carbanide;4-(dimethoxymethyl)piperidine;4-[(E)-1-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-2-phenylbut-1-enyl]phenol;[4-[(E)-1-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate;[4-(4-hydroxybenzoyl)phenyl] 2,2-dimethylpropanoate;[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate;1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidine-4-carbaldehyde;methane;oxolane;(3S)-3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;[4-[(Z)-2-phenyl-1-[4-(trifluoromethylsulfonyloxy)phenyl]but-1-enyl]phenyl] 2,2-dimethylpropanoate.
| Compound Name | lithium;bis(4-hydroxyphenyl)methanone;carbanide;4-(dimethoxymethyl)piperidine;4-[(E)-1-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-2-phenylbut-1-enyl]phenol;[4-[(E)-1-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate;[4-(4-hydroxybenzoyl)phenyl] 2,2-dimethylpropanoate;[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate;1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidine-4-carbaldehyde;methane;oxolane;(3S)-3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;[4-[(Z)-2-phenyl-1-[4-(trifluoromethylsulfonyloxy)phenyl]but-1-enyl]phenyl] 2,2-dimethylpropanoate |
|---|---|
| PubChem CID | 158187928 |
| Molecular Formula | C214H250F3LiN8O31S |
| Molecular Weight | 3526.38 g/mol |
| Exact Mass | 3523.81 |
| IUPAC Name | lithium;bis(4-hydroxyphenyl)methanone;carbanide;4-(dimethoxymethyl)piperidine;4-[(E)-1-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-2-phenylbut-1-enyl]phenol;[4-[(E)-1-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate;[4-(4-hydroxybenzoyl)phenyl] 2,2-dimethylpropanoate;[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate;1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidine-4-carbaldehyde;methane;oxolane;(3S)-3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;[4-[(Z)-2-phenyl-1-[4-(trifluoromethylsulfonyloxy)phenyl]but-1-enyl]phenyl] 2,2-dimethylpropanoate |
| SMILES | C.C1CCOC1.C1CCOC1.CC(C)(C)C(=O)Oc1ccc(C(=O)c2ccc(O)cc2)cc1.CC/C(=C(/c1ccc(O)cc1)c1ccc(OC(=O)C(C)(C)C)cc1)c1ccccc1.CC/C(=C(\c1ccc(O)cc1)c1ccc(N2CCC(C(OC)OC)CC2)cc1)c1ccccc1.CC/C(=C(\c1ccc(O)cc1)c1ccc(N2CCC(C=O)CC2)cc1)c1ccccc1.CC/C(=C(\c1ccc(OC(=O)C(C)(C)C)cc1)c1ccc(N2CCC(C(OC)OC)CC2)cc1)c1ccccc1.CC/C(=C(\c1ccc(OC(=O)C(C)(C)C)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1)c1ccccc1.COC(OC)C1CCNCC1.O=C(c1ccc(O)cc1)c1ccc(O)cc1.O=C1CC[C@H](N2Cc3cc(N4CCNCC4)ccc3C2=O)C(=O)N1.[CH3-].[Li+] |
| InChI | InChI=1S/C35H43NO4.C30H35NO3.C28H27F3O5S.C28H29NO2.C27H28O3.C18H18O4.C17H20N4O3.C13H10O3.C8H17NO2.2C4H8O.CH4.CH3.Li/c1-7-31(25-11-9-8-10-12-25)32(27-15-19-30(20-16-27)40-34(37)35(2,3)4)26-13-17-29(18-14-26)36-23-21-28(22-24-36)33(38-5)39-6;1-4-28(22-8-6-5-7-9-22)29(24-12-16-27(32)17-13-24)23-10-14-26(15-11-23)31-20-18-25(19-21-31)30(33-2)34-3;1-5-24(19-9-7-6-8-10-19)25(20-11-15-22(16-12-20)35-26(32)27(2,3)4)21-13-17-23(18-14-21)36-37(33,34)28(29,30)31;1-2-27(22-6-4-3-5-7-22)28(24-10-14-26(31)15-11-24)23-8-12-25(13-9-23)29-18-16-21(20-30)17-19-29;1-5-24(19-9-7-6-8-10-19)25(20-11-15-22(28)16-12-20)21-13-17-23(18-14-21)30-26(29)27(2,3)4;1-18(2,3)17(21)22-15-10-6-13(7-11-15)16(20)12-4-8-14(19)9-5-12;22-15-4-3-14(16(23)19-15)21-10-11-9-12(1-2-13(11)17(21)24)20-7-5-18-6-8-20;14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10;1-10-8(11-2)7-3-5-9-6-4-7;2*1-2-4-5-3-1;;;/h8-20,28,33H,7,21-24H2,1-6H3;5-17,25,30,32H,4,18-21H2,1-3H3;6-18H,5H2,1-4H3;3-15,20-21,31H,2,16-19H2,1H3;6-18,28H,5H2,1-4H3;4-11,19H,1-3H3;1-2,9,14,18H,3-8,10H2,(H,19,22,23);1-8,14-15H;7-9H,3-6H2,1-2H3;2*1-4H2;1H4;1H3;/q;;;;;;;;;;;;-1;+1/b32-31+;29-28+;25-24-;28-27+;25-24+;;;;;;;;;/t;;;;;;14-;;;;;;;/m......0......./s1 |
| InChIKey | FBAUGPKJCQFXCK-HCNJGGPLSA-N |
| XLogP | 40.61 |
| TPSA | 498.50 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 45 |
| Heavy Atoms | 258 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3526.38 |
| LogP ≤ 5 | 40.61 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 37 |
| Structural Alerts | {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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