C129H138BrF4NO32S2 — CID 159899807
diethyl 2-bromo-2-phenylpropanedioate;diethyl 2-[2-[2-(4-fluorophenyl)ethoxy]-5-formylphenoxy]-2-phenylpropanedioate;diethyl 2-phenylpropanedioate;[(5E)-5-[[3-(1,3-dimethoxy-2-phenylpropan-2-yl)oxy-4-[2-(4-fluorophenyl)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate;2,2-dimethoxypropane;4-[2-(4-fluorophenyl)ethoxy]-3-hydroxybenzaldehyde;2-[2-[2-(4-fluorophenyl)ethoxy]-5-(hydroxymethyl)phenoxy]-2-phenylpropane-1,3-diol (PubChem CID 159899807) has the molecular formula C129H138BrF4NO32S2 and a molecular weight of 2434.53 g/mol. Its IUPAC name is diethyl 2-bromo-2-phenylpropanedioate;diethyl 2-[2-[2-(4-fluorophenyl)ethoxy]-5-formylphenoxy]-2-phenylpropanedioate;diethyl 2-phenylpropanedioate;[(5E)-5-[[3-(1,3-dimethoxy-2-phenylpropan-2-yl)oxy-4-[2-(4-fluorophenyl)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate;2,2-dimethoxypropane;4-[2-(4-fluorophenyl)ethoxy]-3-hydroxybenzaldehyde;2-[2-[2-(4-fluorophenyl)ethoxy]-5-(hydroxymethyl)phenoxy]-2-phenylpropane-1,3-diol.
| Compound Name | diethyl 2-bromo-2-phenylpropanedioate;diethyl 2-[2-[2-(4-fluorophenyl)ethoxy]-5-formylphenoxy]-2-phenylpropanedioate;diethyl 2-phenylpropanedioate;[(5E)-5-[[3-(1,3-dimethoxy-2-phenylpropan-2-yl)oxy-4-[2-(4-fluorophenyl)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate;2,2-dimethoxypropane;4-[2-(4-fluorophenyl)ethoxy]-3-hydroxybenzaldehyde;2-[2-[2-(4-fluorophenyl)ethoxy]-5-(hydroxymethyl)phenoxy]-2-phenylpropane-1,3-diol |
|---|---|
| PubChem CID | 159899807 |
| Molecular Formula | C129H138BrF4NO32S2 |
| Molecular Weight | 2434.53 g/mol |
| Exact Mass | 2431.78 |
| IUPAC Name | diethyl 2-bromo-2-phenylpropanedioate;diethyl 2-[2-[2-(4-fluorophenyl)ethoxy]-5-formylphenoxy]-2-phenylpropanedioate;diethyl 2-phenylpropanedioate;[(5E)-5-[[3-(1,3-dimethoxy-2-phenylpropan-2-yl)oxy-4-[2-(4-fluorophenyl)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate;2,2-dimethoxypropane;4-[2-(4-fluorophenyl)ethoxy]-3-hydroxybenzaldehyde;2-[2-[2-(4-fluorophenyl)ethoxy]-5-(hydroxymethyl)phenoxy]-2-phenylpropane-1,3-diol |
| SMILES | CCOC(=O)C(Br)(C(=O)OCC)c1ccccc1.CCOC(=O)C(C(=O)OCC)c1ccccc1.CCOC(=O)C(Oc1cc(C=O)ccc1OCCc1ccc(F)cc1)(C(=O)OCC)c1ccccc1.COC(C)(C)OC.COCC(COC)(Oc1cc(/C=C2/SC(=S)N(COC=O)C2=O)ccc1OCCc1ccc(F)cc1)c1ccccc1.O=Cc1ccc(OCCc2ccc(F)cc2)c(O)c1.OCc1ccc(OCCc2ccc(F)cc2)c(OC(CO)(CO)c2ccccc2)c1 |
| InChI | InChI=1S/C31H30FNO7S2.C28H27FO7.C24H25FO5.C15H13FO3.C13H15BrO4.C13H16O4.C5H12O2/c1-36-18-31(19-37-2,24-6-4-3-5-7-24)40-27-16-23(17-28-29(35)33(20-38-21-34)30(41)42-28)10-13-26(27)39-15-14-22-8-11-25(32)12-9-22;1-3-33-26(31)28(27(32)34-4-2,22-8-6-5-7-9-22)36-25-18-21(19-30)12-15-24(25)35-17-16-20-10-13-23(29)14-11-20;25-21-9-6-18(7-10-21)12-13-29-22-11-8-19(15-26)14-23(22)30-24(16-27,17-28)20-4-2-1-3-5-20;16-13-4-1-11(2-5-13)7-8-19-15-6-3-12(10-17)9-14(15)18;1-3-17-11(15)13(14,12(16)18-4-2)10-8-6-5-7-9-10;1-3-16-12(14)11(13(15)17-4-2)10-8-6-5-7-9-10;1-5(2,6-3)7-4/h3-13,16-17,21H,14-15,18-20H2,1-2H3;5-15,18-19H,3-4,16-17H2,1-2H3;1-11,14,26-28H,12-13,15-17H2;1-6,9-10,18H,7-8H2;5-9H,3-4H2,1-2H3;5-9,11H,3-4H2,1-2H3;1-4H3/b28-17+;;;;;; |
| InChIKey | NVUQCOWECJQDIP-DLFXNAOUSA-N |
| XLogP | 21.48 |
| TPSA | 421.00 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 34 |
| Rotatable Bonds | 54 |
| Heavy Atoms | 169 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2434.53 |
| LogP ≤ 5 | 21.48 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 34 |
| Structural Alerts | {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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