C218H312Cl2FN3O10S — CID 158776747
2-tert-butyl-1-benzofuran;1-tert-butyl-3-chlorobenzene;1-tert-butyl-2-chloro-3-methylbenzene;5-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-N,N-dimethylaniline;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-ethylbenzene;1-tert-butyl-2-ethyl-4-methoxybenzene;4-tert-butyl-2-fluoro-1-methoxybenzene;bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;3-tert-butylphenol;(3-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;1-tert-butyl-2-propan-2-ylbenzene;3-tert-butylpyridine;8-tert-butylquinoline;methane;1-(2-propan-2-ylphenyl)ethanone (PubChem CID 158776747) has the molecular formula C218H312Cl2FN3O10S and a molecular weight of 3256.88 g/mol. Its IUPAC name is 2-tert-butyl-1-benzofuran;1-tert-butyl-3-chlorobenzene;1-tert-butyl-2-chloro-3-methylbenzene;5-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-N,N-dimethylaniline;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-ethylbenzene;1-tert-butyl-2-ethyl-4-methoxybenzene;4-tert-butyl-2-fluoro-1-methoxybenzene;bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;3-tert-butylphenol;(3-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;1-tert-butyl-2-propan-2-ylbenzene;3-tert-butylpyridine;8-tert-butylquinoline;methane;1-(2-propan-2-ylphenyl)ethanone.
| Compound Name | 2-tert-butyl-1-benzofuran;1-tert-butyl-3-chlorobenzene;1-tert-butyl-2-chloro-3-methylbenzene;5-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-N,N-dimethylaniline;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-ethylbenzene;1-tert-butyl-2-ethyl-4-methoxybenzene;4-tert-butyl-2-fluoro-1-methoxybenzene;bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;3-tert-butylphenol;(3-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;1-tert-butyl-2-propan-2-ylbenzene;3-tert-butylpyridine;8-tert-butylquinoline;methane;1-(2-propan-2-ylphenyl)ethanone |
|---|---|
| PubChem CID | 158776747 |
| Molecular Formula | C218H312Cl2FN3O10S |
| Molecular Weight | 3256.88 g/mol |
| Exact Mass | 3253.31 |
| IUPAC Name | 2-tert-butyl-1-benzofuran;1-tert-butyl-3-chlorobenzene;1-tert-butyl-2-chloro-3-methylbenzene;5-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-N,N-dimethylaniline;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-ethylbenzene;1-tert-butyl-2-ethyl-4-methoxybenzene;4-tert-butyl-2-fluoro-1-methoxybenzene;bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;3-tert-butylphenol;(3-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;1-tert-butyl-2-propan-2-ylbenzene;3-tert-butylpyridine;8-tert-butylquinoline;methane;1-(2-propan-2-ylphenyl)ethanone |
| SMILES | C.C.CC(=O)c1ccccc1C(C)C.CC(C)(C)c1cc2ccccc2o1.CC(C)(C)c1ccc(CO)cc1.CC(C)(C)c1ccc(S(C)(=O)=O)cc1.CC(C)(C)c1ccc2c(c1)CCO2.CC(C)(C)c1cccc(CO)c1.CC(C)(C)c1cccc(Cl)c1.CC(C)(C)c1cccc(O)c1.CC(C)(C)c1cccc2cccnc12.CC(C)(C)c1cccnc1.CC(C)c1ccccc1C(C)(C)C.CCc1cc(OC)ccc1C(C)(C)C.CCc1ccccc1C(C)(C)C.CN(C)c1ccc(C(C)(C)C)cc1.COc1ccc(C(C)(C)C)cc1F.Cc1cccc(C(C)(C)C)c1Cl.Cc1cccc(C)c1C(C)(C)C.Cc1ccccc1C(C)(C)C.Cc1ccccc1C(C)(C)C |
| InChI | InChI=1S/C13H15N.C13H20O.C13H20.C12H19N.C12H16O.C12H14O.2C12H18.C11H15Cl.C11H15FO.C11H16O2S.2C11H16O.C11H14O.2C11H16.C10H13Cl.C10H14O.C9H13N.2CH4/c1-13(2,3)11-8-4-6-10-7-5-9-14-12(10)11;1-6-10-9-11(14-5)7-8-12(10)13(2,3)4;1-10(2)11-8-6-7-9-12(11)13(3,4)5;1-12(2,3)10-6-8-11(9-7-10)13(4)5;1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-9-7-6-8-10(2)11(9)12(3,4)5;1-5-10-8-6-7-9-11(10)12(2,3)4;1-8-6-5-7-9(10(8)12)11(2,3)4;1-11(2,3)8-5-6-10(13-4)9(12)7-8;1-11(2,3)9-5-7-10(8-6-9)14(4,12)13;1-11(2,3)10-6-4-9(8-12)5-7-10;1-11(2,3)10-6-4-5-9(7-10)8-12;1-8(2)10-6-4-5-7-11(10)9(3)12;2*1-9-7-5-6-8-10(9)11(2,3)4;2*1-10(2,3)8-5-4-6-9(11)7-8;1-9(2,3)8-5-4-6-10-7-8;;/h4-9H,1-3H3;7-9H,6H2,1-5H3;6-10H,1-5H3;6-9H,1-5H3;4-5,8H,6-7H2,1-3H3;4-8H,1-3H3;6-8H,1-5H3;6-9H,5H2,1-4H3;5-7H,1-4H3;5-7H,1-4H3;5-8H,1-4H3;2*4-7,12H,8H2,1-3H3;4-8H,1-3H3;2*5-8H,1-4H3;4-7H,1-3H3;4-7,11H,1-3H3;4-7H,1-3H3;2*1H4 |
| InChIKey | IQOGQNQJMYUHGQ-UHFFFAOYSA-N |
| XLogP | 62.04 |
| TPSA | 181.75 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 235 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3256.88 |
| LogP ≤ 5 | 62.04 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 13 |