C146H144F24O37 — CID 157078174
2-(2-acetyloxyethoxy)ethyl (E)-but-2-enoate;[4-[(E)-3-(2-acetyloxyethoxy)-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate;[4-[(E)-3-(3-acetyloxypropoxy)-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate;[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,6,6,6-heptafluorohexoxy)benzoate;[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate;[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate;(4-methylphenyl) 4-(4,4,4-trifluorobutoxy)benzoate (PubChem CID 157078174) has the molecular formula C146H144F24O37 and a molecular weight of 2946.67 g/mol. Its IUPAC name is 2-(2-acetyloxyethoxy)ethyl (E)-but-2-enoate;[4-[(E)-3-(2-acetyloxyethoxy)-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate;[4-[(E)-3-(3-acetyloxypropoxy)-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate;[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,6,6,6-heptafluorohexoxy)benzoate;[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate;[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate;(4-methylphenyl) 4-(4,4,4-trifluorobutoxy)benzoate.
| Compound Name | 2-(2-acetyloxyethoxy)ethyl (E)-but-2-enoate;[4-[(E)-3-(2-acetyloxyethoxy)-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate;[4-[(E)-3-(3-acetyloxypropoxy)-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate;[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,6,6,6-heptafluorohexoxy)benzoate;[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate;[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate;(4-methylphenyl) 4-(4,4,4-trifluorobutoxy)benzoate |
|---|---|
| PubChem CID | 157078174 |
| Molecular Formula | C146H144F24O37 |
| Molecular Weight | 2946.67 g/mol |
| Exact Mass | 2944.90 |
| IUPAC Name | 2-(2-acetyloxyethoxy)ethyl (E)-but-2-enoate;[4-[(E)-3-(2-acetyloxyethoxy)-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate;[4-[(E)-3-(3-acetyloxypropoxy)-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate;[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,6,6,6-heptafluorohexoxy)benzoate;[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate;[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate;(4-methylphenyl) 4-(4,4,4-trifluorobutoxy)benzoate |
| SMILES | C/C=C/C(=O)OCCOCCOC(C)=O.CC(=O)OCCCOC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1.CC(=O)OCCOC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1.CCOC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)C(F)(F)F)cc2)cc1.CCOC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)F)cc2)cc1.CCOC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1.Cc1ccc(OC(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1 |
| InChI | InChI=1S/C25H25F3O7.C24H21F7O5.C24H23F3O7.C23H21F5O5.C22H21F3O5.C18H17F3O3.C10H16O5/c1-18(29)32-16-3-17-34-23(30)13-6-19-4-9-22(10-5-19)35-24(31)20-7-11-21(12-8-20)33-15-2-14-25(26,27)28;1-2-34-20(32)13-6-16-4-9-19(10-5-16)36-21(33)17-7-11-18(12-8-17)35-15-3-14-22(25,26)23(27,28)24(29,30)31;1-17(28)31-15-16-33-22(29)12-5-18-3-8-21(9-4-18)34-23(30)19-6-10-20(11-7-19)32-14-2-13-24(25,26)27;1-2-31-20(29)13-6-16-4-9-19(10-5-16)33-21(30)17-7-11-18(12-8-17)32-15-3-14-22(24,25)23(26,27)28;1-2-28-20(26)13-6-16-4-9-19(10-5-16)30-21(27)17-7-11-18(12-8-17)29-15-3-14-22(23,24)25;1-13-3-7-16(8-4-13)24-17(22)14-5-9-15(10-6-14)23-12-2-11-18(19,20)21;1-3-4-10(12)15-8-6-13-5-7-14-9(2)11/h4-13H,2-3,14-17H2,1H3;4-13H,2-3,14-15H2,1H3;3-12H,2,13-16H2,1H3;4-13H,2-3,14-15H2,1H3;4-13H,2-3,14-15H2,1H3;3-10H,2,11-12H2,1H3;3-4H,5-8H2,1-2H3/b2*13-6+;12-5+;2*13-6+;;4-3+ |
| InChIKey | ADFKEAGEIUKUSW-PBQVGTQVSA-N |
| XLogP | 33.02 |
| TPSA | 459.11 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 66 |
| Heavy Atoms | 207 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2946.67 |
| LogP ≤ 5 | 33.02 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 37 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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