C171H249F3O26S3 — CID 160609225
1-butoxy-2-methoxy-4-propan-2-ylbenzene;1-tert-butyl-2-methoxy-4-propan-2-ylbenzene;1-tert-butylsulfonyl-4-propan-2-ylbenzene;1-cyclopropylsulfonyl-4-propan-2-ylbenzene;1-(difluoromethylsulfonyl)-4-propan-2-ylbenzene;2-(2-fluoro-4-propan-2-ylphenyl)propan-2-ol;1-methoxy-2-methyl-4-propan-2-ylbenzene;3-methoxy-4-propan-2-ylphenol;2-(2-methoxy-4-propan-2-ylphenoxy)ethanol;(3R)-3-(2-methoxy-4-propan-2-ylphenoxy)oxolane;2-(2-methoxy-4-propan-2-ylphenyl)-2-methylpropan-1-ol;2-(2-methoxy-4-propan-2-ylphenyl)propan-2-ol;2-methyl-4-propan-2-ylphenol;3-(4-propan-2-ylphenoxy)oxetane (PubChem CID 160609225) has the molecular formula C171H249F3O26S3 and a molecular weight of 2874.04 g/mol. Its IUPAC name is 1-butoxy-2-methoxy-4-propan-2-ylbenzene;1-tert-butyl-2-methoxy-4-propan-2-ylbenzene;1-tert-butylsulfonyl-4-propan-2-ylbenzene;1-cyclopropylsulfonyl-4-propan-2-ylbenzene;1-(difluoromethylsulfonyl)-4-propan-2-ylbenzene;2-(2-fluoro-4-propan-2-ylphenyl)propan-2-ol;1-methoxy-2-methyl-4-propan-2-ylbenzene;3-methoxy-4-propan-2-ylphenol;2-(2-methoxy-4-propan-2-ylphenoxy)ethanol;(3R)-3-(2-methoxy-4-propan-2-ylphenoxy)oxolane;2-(2-methoxy-4-propan-2-ylphenyl)-2-methylpropan-1-ol;2-(2-methoxy-4-propan-2-ylphenyl)propan-2-ol;2-methyl-4-propan-2-ylphenol;3-(4-propan-2-ylphenoxy)oxetane.
| Compound Name | 1-butoxy-2-methoxy-4-propan-2-ylbenzene;1-tert-butyl-2-methoxy-4-propan-2-ylbenzene;1-tert-butylsulfonyl-4-propan-2-ylbenzene;1-cyclopropylsulfonyl-4-propan-2-ylbenzene;1-(difluoromethylsulfonyl)-4-propan-2-ylbenzene;2-(2-fluoro-4-propan-2-ylphenyl)propan-2-ol;1-methoxy-2-methyl-4-propan-2-ylbenzene;3-methoxy-4-propan-2-ylphenol;2-(2-methoxy-4-propan-2-ylphenoxy)ethanol;(3R)-3-(2-methoxy-4-propan-2-ylphenoxy)oxolane;2-(2-methoxy-4-propan-2-ylphenyl)-2-methylpropan-1-ol;2-(2-methoxy-4-propan-2-ylphenyl)propan-2-ol;2-methyl-4-propan-2-ylphenol;3-(4-propan-2-ylphenoxy)oxetane |
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| PubChem CID | 160609225 |
| Molecular Formula | C171H249F3O26S3 |
| Molecular Weight | 2874.04 g/mol |
| Exact Mass | 2871.73 |
| IUPAC Name | 1-butoxy-2-methoxy-4-propan-2-ylbenzene;1-tert-butyl-2-methoxy-4-propan-2-ylbenzene;1-tert-butylsulfonyl-4-propan-2-ylbenzene;1-cyclopropylsulfonyl-4-propan-2-ylbenzene;1-(difluoromethylsulfonyl)-4-propan-2-ylbenzene;2-(2-fluoro-4-propan-2-ylphenyl)propan-2-ol;1-methoxy-2-methyl-4-propan-2-ylbenzene;3-methoxy-4-propan-2-ylphenol;2-(2-methoxy-4-propan-2-ylphenoxy)ethanol;(3R)-3-(2-methoxy-4-propan-2-ylphenoxy)oxolane;2-(2-methoxy-4-propan-2-ylphenyl)-2-methylpropan-1-ol;2-(2-methoxy-4-propan-2-ylphenyl)propan-2-ol;2-methyl-4-propan-2-ylphenol;3-(4-propan-2-ylphenoxy)oxetane |
| SMILES | CC(C)c1ccc(C(C)(C)O)c(F)c1.CC(C)c1ccc(OC2COC2)cc1.CC(C)c1ccc(S(=O)(=O)C(C)(C)C)cc1.CC(C)c1ccc(S(=O)(=O)C(F)F)cc1.CC(C)c1ccc(S(=O)(=O)C2CC2)cc1.CCCCOc1ccc(C(C)C)cc1OC.COc1cc(C(C)C)ccc1C(C)(C)C.COc1cc(C(C)C)ccc1C(C)(C)CO.COc1cc(C(C)C)ccc1C(C)(C)O.COc1cc(C(C)C)ccc1OCCO.COc1cc(C(C)C)ccc1O[C@@H]1CCOC1.COc1cc(O)ccc1C(C)C.COc1ccc(C(C)C)cc1C.Cc1cc(C(C)C)ccc1O |
| InChI | InChI=1S/C14H20O3.2C14H22O2.C14H22O.C13H20O2S.C13H20O2.C12H17FO.C12H18O3.C12H16O2S.C12H16O2.C11H16O.C10H12F2O2S.C10H14O2.C10H14O/c1-10(2)11-4-5-13(14(8-11)15-3)17-12-6-7-16-9-12;1-10(2)11-6-7-12(13(8-11)16-5)14(3,4)9-15;1-5-6-9-16-13-8-7-12(11(2)3)10-14(13)15-4;1-10(2)11-7-8-12(14(3,4)5)13(9-11)15-6;1-10(2)11-6-8-12(9-7-11)16(14,15)13(3,4)5;1-9(2)10-6-7-11(13(3,4)14)12(8-10)15-5;1-8(2)9-5-6-10(11(13)7-9)12(3,4)14;1-9(2)10-4-5-11(15-7-6-13)12(8-10)14-3;1-9(2)10-3-5-11(6-4-10)15(13,14)12-7-8-12;1-9(2)10-3-5-11(6-4-10)14-12-7-13-8-12;1-8(2)10-5-6-11(12-4)9(3)7-10;1-7(2)8-3-5-9(6-4-8)15(13,14)10(11)12;1-7(2)9-5-4-8(11)6-10(9)12-3;1-7(2)9-4-5-10(11)8(3)6-9/h4-5,8,10,12H,6-7,9H2,1-3H3;6-8,10,15H,9H2,1-5H3;7-8,10-11H,5-6,9H2,1-4H3;7-10H,1-6H3;6-10H,1-5H3;6-9,14H,1-5H3;5-8,14H,1-4H3;4-5,8-9,13H,6-7H2,1-3H3;3-6,9,12H,7-8H2,1-2H3;3-6,9,12H,7-8H2,1-2H3;5-8H,1-4H3;3-7,10H,1-2H3;4-7,11H,1-3H3;4-7,11H,1-3H3/t12-;;;;;;;;;;;;;/m1............./s1 |
| InChIKey | RFHAVOOTAYCOGG-AAAHUWAPSA-N |
| XLogP | 42.60 |
| TPSA | 353.02 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 42 |
| Heavy Atoms | 203 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2874.04 |
| LogP ≤ 5 | 42.60 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 26 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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