C222H322ClF2N7O14S — CID 157074537
3-tert-butylbenzamide;4-tert-butylbenzamide;2-tert-butylbenzoic acid;4-tert-butyl-2-chloro-1-fluorobenzene;1-tert-butyl-2,4-dimethoxybenzene;4-tert-butyl-N,N-dimethylaniline;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-4-ethylbenzene;4-tert-butyl-2-fluoro-1-methoxybenzene;1-tert-butyl-2-methoxybenzene;4-tert-butyl-3-methoxy-N,N-dimethylaniline;4-tert-butyl-N-methylbenzamide;bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;(3-tert-butylphenyl)methanol;1-(3-tert-butylphenyl)-N-methylethenamine;4-(4-tert-butylphenyl)morpholine;1-tert-butyl-2-propan-2-ylbenzene (PubChem CID 157074537) has the molecular formula C222H322ClF2N7O14S and a molecular weight of 3418.57 g/mol. Its IUPAC name is 3-tert-butylbenzamide;4-tert-butylbenzamide;2-tert-butylbenzoic acid;4-tert-butyl-2-chloro-1-fluorobenzene;1-tert-butyl-2,4-dimethoxybenzene;4-tert-butyl-N,N-dimethylaniline;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-4-ethylbenzene;4-tert-butyl-2-fluoro-1-methoxybenzene;1-tert-butyl-2-methoxybenzene;4-tert-butyl-3-methoxy-N,N-dimethylaniline;4-tert-butyl-N-methylbenzamide;bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;(3-tert-butylphenyl)methanol;1-(3-tert-butylphenyl)-N-methylethenamine;4-(4-tert-butylphenyl)morpholine;1-tert-butyl-2-propan-2-ylbenzene.
| Compound Name | 3-tert-butylbenzamide;4-tert-butylbenzamide;2-tert-butylbenzoic acid;4-tert-butyl-2-chloro-1-fluorobenzene;1-tert-butyl-2,4-dimethoxybenzene;4-tert-butyl-N,N-dimethylaniline;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-4-ethylbenzene;4-tert-butyl-2-fluoro-1-methoxybenzene;1-tert-butyl-2-methoxybenzene;4-tert-butyl-3-methoxy-N,N-dimethylaniline;4-tert-butyl-N-methylbenzamide;bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;(3-tert-butylphenyl)methanol;1-(3-tert-butylphenyl)-N-methylethenamine;4-(4-tert-butylphenyl)morpholine;1-tert-butyl-2-propan-2-ylbenzene |
|---|---|
| PubChem CID | 157074537 |
| Molecular Formula | C222H322ClF2N7O14S |
| Molecular Weight | 3418.57 g/mol |
| Exact Mass | 3415.41 |
| IUPAC Name | 3-tert-butylbenzamide;4-tert-butylbenzamide;2-tert-butylbenzoic acid;4-tert-butyl-2-chloro-1-fluorobenzene;1-tert-butyl-2,4-dimethoxybenzene;4-tert-butyl-N,N-dimethylaniline;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-4-ethylbenzene;4-tert-butyl-2-fluoro-1-methoxybenzene;1-tert-butyl-2-methoxybenzene;4-tert-butyl-3-methoxy-N,N-dimethylaniline;4-tert-butyl-N-methylbenzamide;bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;(3-tert-butylphenyl)methanol;1-(3-tert-butylphenyl)-N-methylethenamine;4-(4-tert-butylphenyl)morpholine;1-tert-butyl-2-propan-2-ylbenzene |
| SMILES | C=C(NC)c1cccc(C(C)(C)C)c1.CC(C)(C)c1ccc(C(N)=O)cc1.CC(C)(C)c1ccc(F)c(Cl)c1.CC(C)(C)c1ccc(N2CCOCC2)cc1.CC(C)(C)c1ccc(S(C)(=O)=O)cc1.CC(C)(C)c1cccc(C(N)=O)c1.CC(C)(C)c1cccc(CO)c1.CC(C)(C)c1ccccc1C(=O)O.CC(C)c1ccccc1C(C)(C)C.CCc1ccc(C(C)(C)C)cc1.CN(C)c1ccc(C(C)(C)C)cc1.CNC(=O)c1ccc(C(C)(C)C)cc1.COc1cc(N(C)C)ccc1C(C)(C)C.COc1ccc(C(C)(C)C)c(OC)c1.COc1ccc(C(C)(C)C)cc1F.COc1ccccc1C(C)(C)C.Cc1cccc(C)c1C(C)(C)C.Cc1ccccc1C(C)(C)C.Cc1ccccc1C(C)(C)C |
| InChI | InChI=1S/C14H21NO.C13H21NO.C13H19N.C13H20.C12H17NO.C12H19N.C12H18O2.2C12H18.C11H15FO.2C11H15NO.C11H16O2S.C11H14O2.2C11H16O.2C11H16.C10H12ClF/c1-14(2,3)12-4-6-13(7-5-12)15-8-10-16-11-9-15;1-13(2,3)11-8-7-10(14(4)5)9-12(11)15-6;1-10(14-5)11-7-6-8-12(9-11)13(2,3)4;1-10(2)11-8-6-7-9-12(11)13(3,4)5;1-12(2,3)10-7-5-9(6-8-10)11(14)13-4;1-12(2,3)10-6-8-11(9-7-10)13(4)5;1-12(2,3)10-7-6-9(13-4)8-11(10)14-5;1-9-7-6-8-10(2)11(9)12(3,4)5;1-5-10-6-8-11(9-7-10)12(2,3)4;1-11(2,3)8-5-6-10(13-4)9(12)7-8;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-11(2,3)9-6-4-5-8(7-9)10(12)13;1-11(2,3)9-5-7-10(8-6-9)14(4,12)13;1-11(2,3)9-7-5-4-6-8(9)10(12)13;1-11(2,3)9-7-5-6-8-10(9)12-4;1-11(2,3)10-6-4-5-9(7-10)8-12;2*1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)7-4-5-9(12)8(11)6-7/h4-7H,8-11H2,1-3H3;7-9H,1-6H3;6-9,14H,1H2,2-5H3;6-10H,1-5H3;5-8H,1-4H3,(H,13,14);6-9H,1-5H3;6-8H,1-5H3;6-8H,1-5H3;6-9H,5H2,1-4H3;5-7H,1-4H3;2*4-7H,1-3H3,(H2,12,13);5-8H,1-4H3;4-7H,1-3H3,(H,12,13);5-8H,1-4H3;4-7,12H,8H2,1-3H3;2*5-8H,1-4H3;4-6H,1-3H3 |
| InChIKey | ACUXWEJNRASHJL-UHFFFAOYSA-N |
| XLogP | 56.90 |
| TPSA | 284.08 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 247 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3418.57 |
| LogP ≤ 5 | 56.90 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 17 |