C171H216F2O21S — CID 161158589
[1-(2-bicyclo[2.2.1]heptanyl)-1-(4-methylphenyl)ethyl] 2-methylprop-2-enoate;[1-cyclobutyl-1-(4-methylphenyl)ethyl] 2-methylprop-2-enoate;[1-cyclohexyl-1-(4-methylphenyl)ethyl] 2-methylprop-2-enoate;[1-cyclopentyl-1-(4-methylphenyl)ethyl] 2-methylprop-2-enoate;[1-cyclopropyl-1-(4-methylphenyl)ethyl] 2-methylprop-2-enoate;[2,4-dimethyl-3-(4-methylphenyl)pentan-3-yl] 2-methylprop-2-enoate;[1-(4-fluorophenyl)-1-(furan-2-yl)ethyl] 2-methylprop-2-enoate;[1-(4-fluorophenyl)-1-thiophen-2-ylethyl] 2-methylprop-2-enoate;2-(4-methylphenyl)butan-2-yl 2-methylprop-2-enoate;3-(4-methylphenyl)pentan-3-yl 2-methylprop-2-enoate (PubChem CID 161158589) has the molecular formula C171H216F2O21S and a molecular weight of 2677.65 g/mol. Its IUPAC name is [1-(2-bicyclo[2.2.1]heptanyl)-1-(4-methylphenyl)ethyl] 2-methylprop-2-enoate;[1-cyclobutyl-1-(4-methylphenyl)ethyl] 2-methylprop-2-enoate;[1-cyclohexyl-1-(4-methylphenyl)ethyl] 2-methylprop-2-enoate;[1-cyclopentyl-1-(4-methylphenyl)ethyl] 2-methylprop-2-enoate;[1-cyclopropyl-1-(4-methylphenyl)ethyl] 2-methylprop-2-enoate;[2,4-dimethyl-3-(4-methylphenyl)pentan-3-yl] 2-methylprop-2-enoate;[1-(4-fluorophenyl)-1-(furan-2-yl)ethyl] 2-methylprop-2-enoate;[1-(4-fluorophenyl)-1-thiophen-2-ylethyl] 2-methylprop-2-enoate;2-(4-methylphenyl)butan-2-yl 2-methylprop-2-enoate;3-(4-methylphenyl)pentan-3-yl 2-methylprop-2-enoate.
| Compound Name | [1-(2-bicyclo[2.2.1]heptanyl)-1-(4-methylphenyl)ethyl] 2-methylprop-2-enoate;[1-cyclobutyl-1-(4-methylphenyl)ethyl] 2-methylprop-2-enoate;[1-cyclohexyl-1-(4-methylphenyl)ethyl] 2-methylprop-2-enoate;[1-cyclopentyl-1-(4-methylphenyl)ethyl] 2-methylprop-2-enoate;[1-cyclopropyl-1-(4-methylphenyl)ethyl] 2-methylprop-2-enoate;[2,4-dimethyl-3-(4-methylphenyl)pentan-3-yl] 2-methylprop-2-enoate;[1-(4-fluorophenyl)-1-(furan-2-yl)ethyl] 2-methylprop-2-enoate;[1-(4-fluorophenyl)-1-thiophen-2-ylethyl] 2-methylprop-2-enoate;2-(4-methylphenyl)butan-2-yl 2-methylprop-2-enoate;3-(4-methylphenyl)pentan-3-yl 2-methylprop-2-enoate |
|---|---|
| PubChem CID | 161158589 |
| Molecular Formula | C171H216F2O21S |
| Molecular Weight | 2677.65 g/mol |
| Exact Mass | 2675.55 |
| IUPAC Name | [1-(2-bicyclo[2.2.1]heptanyl)-1-(4-methylphenyl)ethyl] 2-methylprop-2-enoate;[1-cyclobutyl-1-(4-methylphenyl)ethyl] 2-methylprop-2-enoate;[1-cyclohexyl-1-(4-methylphenyl)ethyl] 2-methylprop-2-enoate;[1-cyclopentyl-1-(4-methylphenyl)ethyl] 2-methylprop-2-enoate;[1-cyclopropyl-1-(4-methylphenyl)ethyl] 2-methylprop-2-enoate;[2,4-dimethyl-3-(4-methylphenyl)pentan-3-yl] 2-methylprop-2-enoate;[1-(4-fluorophenyl)-1-(furan-2-yl)ethyl] 2-methylprop-2-enoate;[1-(4-fluorophenyl)-1-thiophen-2-ylethyl] 2-methylprop-2-enoate;2-(4-methylphenyl)butan-2-yl 2-methylprop-2-enoate;3-(4-methylphenyl)pentan-3-yl 2-methylprop-2-enoate |
| SMILES | C=C(C)C(=O)OC(C)(CC)c1ccc(C)cc1.C=C(C)C(=O)OC(C)(c1ccc(C)cc1)C1CC1.C=C(C)C(=O)OC(C)(c1ccc(C)cc1)C1CC2CCC1C2.C=C(C)C(=O)OC(C)(c1ccc(C)cc1)C1CCC1.C=C(C)C(=O)OC(C)(c1ccc(C)cc1)C1CCCC1.C=C(C)C(=O)OC(C)(c1ccc(C)cc1)C1CCCCC1.C=C(C)C(=O)OC(C)(c1ccc(F)cc1)c1ccco1.C=C(C)C(=O)OC(C)(c1ccc(F)cc1)c1cccs1.C=C(C)C(=O)OC(CC)(CC)c1ccc(C)cc1.C=C(C)C(=O)OC(c1ccc(C)cc1)(C(C)C)C(C)C |
| InChI | InChI=1S/C20H26O2.C19H26O2.C18H24O2.C18H26O2.C17H22O2.C16H15FO3.C16H15FO2S.C16H20O2.C16H22O2.C15H20O2/c1-13(2)19(21)22-20(4,17-9-5-14(3)6-10-17)18-12-15-7-8-16(18)11-15;1-14(2)18(20)21-19(4,16-8-6-5-7-9-16)17-12-10-15(3)11-13-17;1-13(2)17(19)20-18(4,15-7-5-6-8-15)16-11-9-14(3)10-12-16;1-12(2)17(19)20-18(13(3)4,14(5)6)16-10-8-15(7)9-11-16;1-12(2)16(18)19-17(4,14-6-5-7-14)15-10-8-13(3)9-11-15;1-11(2)15(18)20-16(3,14-5-4-10-19-14)12-6-8-13(17)9-7-12;1-11(2)15(18)19-16(3,14-5-4-10-20-14)12-6-8-13(17)9-7-12;1-11(2)15(17)18-16(4,14-9-10-14)13-7-5-12(3)6-8-13;1-6-16(7-2,18-15(17)12(3)4)14-10-8-13(5)9-11-14;1-6-15(5,17-14(16)11(2)3)13-9-7-12(4)8-10-13/h5-6,9-10,15-16,18H,1,7-8,11-12H2,2-4H3;10-13,16H,1,5-9H2,2-4H3;9-12,15H,1,5-8H2,2-4H3;8-11,13-14H,1H2,2-7H3;8-11,14H,1,5-7H2,2-4H3;2*4-10H,1H2,2-3H3;5-8,14H,1,9-10H2,2-4H3;8-11H,3,6-7H2,1-2,4-5H3;7-10H,2,6H2,1,3-5H3 |
| InChIKey | UPPWJGDBNHNLLT-UHFFFAOYSA-N |
| XLogP | 42.63 |
| TPSA | 276.14 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 42 |
| Heavy Atoms | 195 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2677.65 |
| LogP ≤ 5 | 42.63 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 22 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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