C148H220N2O31S7 — CID 160656022
2-(4-butoxy-2-hydroxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;2-(4-butoxy-3-hydroxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;2-(4-butoxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;2-(6-butoxy-3-pyridinyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;2-(3-hydroxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;2-[3-(methoxymethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;2-(6-phenoxy-3-pyridinyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone (PubChem CID 160656022) has the molecular formula C148H220N2O31S7 and a molecular weight of 2747.84 g/mol. Its IUPAC name is 2-(4-butoxy-2-hydroxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;2-(4-butoxy-3-hydroxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;2-(4-butoxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;2-(6-butoxy-3-pyridinyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;2-(3-hydroxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;2-[3-(methoxymethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;2-(6-phenoxy-3-pyridinyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone.
| Compound Name | 2-(4-butoxy-2-hydroxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;2-(4-butoxy-3-hydroxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;2-(4-butoxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;2-(6-butoxy-3-pyridinyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;2-(3-hydroxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;2-[3-(methoxymethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;2-(6-phenoxy-3-pyridinyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone |
|---|---|
| PubChem CID | 160656022 |
| Molecular Formula | C148H220N2O31S7 |
| Molecular Weight | 2747.84 g/mol |
| Exact Mass | 2745.37 |
| IUPAC Name | 2-(4-butoxy-2-hydroxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;2-(4-butoxy-3-hydroxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;2-(4-butoxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;2-(6-butoxy-3-pyridinyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;2-(3-hydroxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;2-[3-(methoxymethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;2-(6-phenoxy-3-pyridinyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone |
| SMILES | CC(C)S(=O)(=O)CC1CCC(C(=O)Cc2ccc(Oc3ccccc3)nc2)CC1.CC(C)S(=O)(=O)CC1CCC(C(=O)Cc2cccc(O)c2)CC1.CCCCOc1ccc(CC(=O)C2CCC(CS(=O)(=O)C(C)C)CC2)c(O)c1.CCCCOc1ccc(CC(=O)C2CCC(CS(=O)(=O)C(C)C)CC2)cc1.CCCCOc1ccc(CC(=O)C2CCC(CS(=O)(=O)C(C)C)CC2)cc1O.CCCCOc1ccc(CC(=O)C2CCC(CS(=O)(=O)C(C)C)CC2)cn1.COCOc1cccc(CC(=O)C2CCC(CS(=O)(=O)C(C)C)CC2)c1 |
| InChI | InChI=1S/C23H29NO4S.2C22H34O5S.C22H34O4S.C21H33NO4S.C20H30O5S.C18H26O4S/c1-17(2)29(26,27)16-18-8-11-20(12-9-18)22(25)14-19-10-13-23(24-15-19)28-21-6-4-3-5-7-21;1-4-5-12-27-22-11-8-18(14-21(22)24)13-20(23)19-9-6-17(7-10-19)15-28(25,26)16(2)3;1-4-5-12-27-20-11-10-19(22(24)14-20)13-21(23)18-8-6-17(7-9-18)15-28(25,26)16(2)3;1-4-5-14-26-21-12-8-18(9-13-21)15-22(23)20-10-6-19(7-11-20)16-27(24,25)17(2)3;1-4-5-12-26-21-11-8-18(14-22-21)13-20(23)19-9-6-17(7-10-19)15-27(24,25)16(2)3;1-15(2)26(22,23)13-16-7-9-18(10-8-16)20(21)12-17-5-4-6-19(11-17)25-14-24-3;1-13(2)23(21,22)12-14-6-8-16(9-7-14)18(20)11-15-4-3-5-17(19)10-15/h3-7,10,13,15,17-18,20H,8-9,11-12,14,16H2,1-2H3;8,11,14,16-17,19,24H,4-7,9-10,12-13,15H2,1-3H3;10-11,14,16-18,24H,4-9,12-13,15H2,1-3H3;8-9,12-13,17,19-20H,4-7,10-11,14-16H2,1-3H3;8,11,14,16-17,19H,4-7,9-10,12-13,15H2,1-3H3;4-6,11,15-16,18H,7-10,12-14H2,1-3H3;3-5,10,13-14,16,19H,6-9,11-12H2,1-2H3 |
| InChIKey | RLBDTGQCVRYBGE-UHFFFAOYSA-N |
| XLogP | 28.39 |
| TPSA | 509.55 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 63 |
| Heavy Atoms | 188 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2747.84 |
| LogP ≤ 5 | 28.39 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 33 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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